Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-282.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 307. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %chk=chair_frozencoord.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Frozen coordinate ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.48645 -2.14239 -2.30406 H 0.28129 -3.19433 -2.21187 C 1.81493 -1.74349 -2.36955 H 2.61429 -2.45664 -2.32759 H 2.07801 -0.7063 -2.46075 C -0.59456 -1.27217 -2.35337 H -1.60308 -1.63169 -2.29923 H -0.44859 -0.21208 -2.44381 C 0.67033 -1.34091 -0.34124 H 0.96781 -0.30726 -0.32692 C -0.67612 -1.63132 -0.16512 H -1.39969 -0.85428 -0.01684 H -1.0292 -2.64552 -0.16924 C 1.65729 -2.29768 -0.53817 H 2.68454 -2.02063 -0.66977 H 1.41762 -3.34428 -0.56046 Add virtual bond connecting atoms H15 and H4 Dist= 3.24D+00. The following ModRedundant input section has been read: B 6 11 F B 3 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 estimate D2E/DX2 ! ! R2 R(1,3) 1.3886 estimate D2E/DX2 ! ! R3 R(1,6) 1.3886 estimate D2E/DX2 ! ! R4 R(3,4) 1.0721 estimate D2E/DX2 ! ! R5 R(3,5) 1.0739 estimate D2E/DX2 ! ! R6 R(3,14) 1.9199 Frozen ! ! R7 R(4,15) 1.7156 estimate D2E/DX2 ! ! R8 R(6,7) 1.0721 estimate D2E/DX2 ! ! R9 R(6,8) 1.0739 estimate D2E/DX2 ! ! R10 R(6,11) 2.219 Frozen ! ! R11 R(9,10) 1.0757 estimate D2E/DX2 ! ! R12 R(9,11) 1.3886 estimate D2E/DX2 ! ! R13 R(9,14) 1.3886 estimate D2E/DX2 ! ! R14 R(11,12) 1.0721 estimate D2E/DX2 ! ! R15 R(11,13) 1.0739 estimate D2E/DX2 ! ! R16 R(14,15) 1.0721 estimate D2E/DX2 ! ! R17 R(14,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8667 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8658 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.2673 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.3585 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.0515 estimate D2E/DX2 ! ! A6 A(4,3,5) 117.5896 estimate D2E/DX2 ! ! A7 A(3,4,15) 84.2205 estimate D2E/DX2 ! ! A8 A(1,6,7) 121.358 estimate D2E/DX2 ! ! A9 A(1,6,8) 121.0508 estimate D2E/DX2 ! ! A10 A(7,6,8) 117.5908 estimate D2E/DX2 ! ! A11 A(10,9,11) 117.8667 estimate D2E/DX2 ! ! A12 A(10,9,14) 117.8658 estimate D2E/DX2 ! ! A13 A(11,9,14) 124.2673 estimate D2E/DX2 ! ! A14 A(9,11,12) 121.3585 estimate D2E/DX2 ! ! A15 A(9,11,13) 121.0515 estimate D2E/DX2 ! ! A16 A(12,11,13) 117.5896 estimate D2E/DX2 ! ! A17 A(9,14,15) 121.358 estimate D2E/DX2 ! ! A18 A(9,14,16) 121.0508 estimate D2E/DX2 ! ! A19 A(15,14,16) 117.5908 estimate D2E/DX2 ! ! A20 A(4,15,14) 90.7851 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1473 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.926 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9701 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.2512 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.1498 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 179.9279 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 179.9727 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -0.2493 estimate D2E/DX2 ! ! D9 D(1,3,4,15) -98.0527 estimate D2E/DX2 ! ! D10 D(5,3,4,15) 81.7334 estimate D2E/DX2 ! ! D11 D(3,4,15,14) 57.3741 estimate D2E/DX2 ! ! D12 D(10,9,11,12) -0.1473 estimate D2E/DX2 ! ! D13 D(10,9,11,13) -179.926 estimate D2E/DX2 ! ! D14 D(14,9,11,12) -179.9701 estimate D2E/DX2 ! ! D15 D(14,9,11,13) 0.2512 estimate D2E/DX2 ! ! D16 D(10,9,14,15) 0.1498 estimate D2E/DX2 ! ! D17 D(10,9,14,16) 179.9279 estimate D2E/DX2 ! ! D18 D(11,9,14,15) 179.9727 estimate D2E/DX2 ! ! D19 D(11,9,14,16) -0.2493 estimate D2E/DX2 ! ! D20 D(9,14,15,4) -108.8521 estimate D2E/DX2 ! ! D21 D(16,14,15,4) 71.3624 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486447 -2.142395 -2.304065 2 1 0 0.281293 -3.194327 -2.211867 3 6 0 1.814929 -1.743488 -2.369551 4 1 0 2.614286 -2.456638 -2.327587 5 1 0 2.078005 -0.706296 -2.460747 6 6 0 -0.594556 -1.272175 -2.353373 7 1 0 -1.603084 -1.631694 -2.299230 8 1 0 -0.448595 -0.212077 -2.443814 9 6 0 0.670327 -1.340914 -0.341244 10 1 0 0.967813 -0.307257 -0.326919 11 6 0 -0.676121 -1.631318 -0.165115 12 1 0 -1.399686 -0.854281 -0.016845 13 1 0 -1.029202 -2.645522 -0.169240 14 6 0 1.657289 -2.297684 -0.538169 15 1 0 2.684536 -2.020630 -0.669767 16 1 0 1.417621 -3.344275 -0.560456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075709 0.000000 3 C 1.388625 2.117035 0.000000 4 H 2.151046 2.449578 1.072061 0.000000 5 H 2.149415 3.079028 1.073915 1.835490 0.000000 6 C 1.388626 2.117027 2.455202 3.420568 2.733923 7 H 2.151041 2.449557 3.420563 4.297388 3.799061 8 H 2.149409 3.079017 2.733911 3.799052 2.574538 9 C 2.128109 2.661901 2.363515 2.994891 2.622325 10 H 2.740174 3.515610 2.636799 3.366509 2.438234 11 C 2.487543 2.747514 3.328279 4.022961 3.702810 12 H 3.232354 3.622102 4.081625 4.900923 4.253104 13 H 2.666047 2.488154 3.707305 4.239002 4.320455 14 C 2.124470 2.344909 1.919881 2.035467 2.530973 15 H 2.741779 3.087267 1.929324 1.715636 2.302816 16 H 2.313390 2.010195 2.448101 2.311419 3.317551 6 7 8 9 10 6 C 0.000000 7 H 1.072060 0.000000 8 H 1.073914 1.835500 0.000000 9 C 2.377671 3.014408 2.635727 0.000000 10 H 2.734700 3.500522 2.548827 1.075709 0.000000 11 C 2.219033 2.326737 2.694156 1.388625 2.117035 12 H 2.506439 2.419716 2.684619 2.151046 2.449578 13 H 2.616379 2.427766 3.381190 2.149415 3.079028 14 C 3.068786 3.764958 3.523632 1.388626 2.117027 15 H 3.761271 4.603271 4.029220 2.151041 2.449557 16 H 3.399560 3.883417 4.103713 2.149409 3.079017 11 12 13 14 15 11 C 0.000000 12 H 1.072061 0.000000 13 H 1.073915 1.835490 0.000000 14 C 2.455202 3.420568 2.733923 0.000000 15 H 3.420563 4.297388 3.799061 1.072060 0.000000 16 H 2.733911 3.799052 2.574538 1.073914 1.835500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310895 0.875301 -0.473307 2 1 0 0.310751 0.703421 -1.535195 3 6 0 1.481853 0.614873 0.226200 4 1 0 2.359609 0.251788 -0.270822 5 1 0 1.538548 0.767384 1.287718 6 6 0 -0.858830 1.346489 0.108078 7 1 0 -1.737348 1.532311 -0.477575 8 1 0 -0.915897 1.534590 1.163849 9 6 0 -0.287584 -0.931649 0.478324 10 1 0 -0.230596 -0.889550 1.551697 11 6 0 -1.531756 -0.756466 -0.112967 12 1 0 -2.410809 -0.586813 0.476777 13 1 0 -1.647552 -0.789852 -1.180099 14 6 0 0.888395 -1.154139 -0.225845 15 1 0 1.825222 -1.282910 0.279215 16 1 0 0.890236 -1.206825 -1.298464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1709337 4.2626764 2.8178879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.5763001550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724875. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.441108128 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.9987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19324 -11.18298 -11.15991 -11.15927 -11.15312 Alpha occ. eigenvalues -- -11.13571 -1.15482 -1.01232 -0.97984 -0.86229 Alpha occ. eigenvalues -- -0.78456 -0.77746 -0.65505 -0.63129 -0.62029 Alpha occ. eigenvalues -- -0.59269 -0.56348 -0.52744 -0.50565 -0.50352 Alpha occ. eigenvalues -- -0.49011 -0.29294 -0.22689 Alpha virt. eigenvalues -- 0.15211 0.19574 0.24411 0.26194 0.27379 Alpha virt. eigenvalues -- 0.29996 0.31416 0.33177 0.36051 0.37719 Alpha virt. eigenvalues -- 0.38047 0.39097 0.44884 0.52647 0.54710 Alpha virt. eigenvalues -- 0.56738 0.62492 0.86290 0.89473 0.92147 Alpha virt. eigenvalues -- 0.93533 0.96959 1.02414 1.02829 1.05381 Alpha virt. eigenvalues -- 1.06462 1.07964 1.08950 1.17324 1.23604 Alpha virt. eigenvalues -- 1.26861 1.28484 1.29257 1.32989 1.35072 Alpha virt. eigenvalues -- 1.35820 1.39159 1.40162 1.41851 1.42250 Alpha virt. eigenvalues -- 1.47664 1.59587 1.59793 1.64378 1.81438 Alpha virt. eigenvalues -- 1.82001 1.99131 2.16154 2.20421 2.38904 Alpha virt. eigenvalues -- 2.54698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.769784 0.409806 0.403708 -0.043663 -0.045975 0.582690 2 H 0.409806 0.437433 -0.045926 -0.000872 0.001648 -0.031604 3 C 0.403708 -0.045926 5.539812 0.396890 0.395595 -0.090612 4 H -0.043663 -0.000872 0.396890 0.462005 -0.017116 0.002497 5 H -0.045975 0.001648 0.395595 -0.017116 0.427129 0.002174 6 C 0.582690 -0.031604 -0.090612 0.002497 0.002174 5.422961 7 H -0.048967 -0.001450 0.002632 -0.000046 0.000016 0.401317 8 H -0.057878 0.001840 0.001271 0.000000 0.001315 0.405664 9 C -0.342320 -0.001537 -0.149626 0.004117 0.000998 -0.142569 10 H 0.000582 0.000091 0.001270 0.000203 0.000829 0.003134 11 C -0.108846 0.002585 -0.010982 -0.000004 0.000398 -0.073586 12 H 0.001036 0.000048 -0.000055 0.000001 0.000001 -0.002637 13 H -0.000795 0.000484 0.000443 0.000000 0.000001 -0.006820 14 C -0.227058 -0.005646 0.043422 -0.043655 -0.011066 -0.039499 15 H -0.001478 0.000841 -0.042370 -0.012622 0.000245 0.000481 16 H -0.005732 -0.000921 -0.019836 0.000420 0.000638 0.001364 7 8 9 10 11 12 1 C -0.048967 -0.057878 -0.342320 0.000582 -0.108846 0.001036 2 H -0.001450 0.001840 -0.001537 0.000091 0.002585 0.000048 3 C 0.002632 0.001271 -0.149626 0.001270 -0.010982 -0.000055 4 H -0.000046 0.000000 0.004117 0.000203 -0.000004 0.000001 5 H 0.000016 0.001315 0.000998 0.000829 0.000398 0.000001 6 C 0.401317 0.405664 -0.142569 0.003134 -0.073586 -0.002637 7 H 0.462145 -0.021036 -0.001625 0.000074 -0.005676 -0.001559 8 H -0.021036 0.480772 -0.000387 0.000038 -0.004890 0.000018 9 C -0.001625 -0.000387 5.679542 0.407244 0.572089 -0.046699 10 H 0.000074 0.000038 0.407244 0.436350 -0.032691 -0.001532 11 C -0.005676 -0.004890 0.572089 -0.032691 5.350374 0.395121 12 H -0.001559 0.000018 -0.046699 -0.001532 0.395121 0.450628 13 H -0.000543 0.000277 -0.056316 0.001795 0.401530 -0.020996 14 C 0.000312 0.001124 0.415707 -0.044512 -0.094308 0.002538 15 H -0.000002 -0.000003 -0.040810 -0.001119 0.002439 -0.000040 16 H -0.000009 -0.000014 -0.045286 0.001693 0.002272 0.000014 13 14 15 16 1 C -0.000795 -0.227058 -0.001478 -0.005732 2 H 0.000484 -0.005646 0.000841 -0.000921 3 C 0.000443 0.043422 -0.042370 -0.019836 4 H 0.000000 -0.043655 -0.012622 0.000420 5 H 0.000001 -0.011066 0.000245 0.000638 6 C -0.006820 -0.039499 0.000481 0.001364 7 H -0.000543 0.000312 -0.000002 -0.000009 8 H 0.000277 0.001124 -0.000003 -0.000014 9 C -0.056316 0.415707 -0.040810 -0.045286 10 H 0.001795 -0.044512 -0.001119 0.001693 11 C 0.401530 -0.094308 0.002439 0.002272 12 H -0.020996 0.002538 -0.000040 0.000014 13 H 0.473021 0.002022 -0.000004 0.001285 14 C 0.002022 5.702530 0.392979 0.399390 15 H -0.000004 0.392979 0.460168 -0.015496 16 H 0.001285 0.399390 -0.015496 0.438684 Mulliken charges: 1 1 C -0.284894 2 H 0.233181 3 C -0.425636 4 H 0.251847 5 H 0.243171 6 C -0.434956 7 H 0.214416 8 H 0.191889 9 C -0.252523 10 H 0.226554 11 C -0.395826 12 H 0.224112 13 H 0.204617 14 C -0.494279 15 H 0.256793 16 H 0.241535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051712 3 C 0.069382 6 C -0.028651 9 C -0.025969 11 C 0.032902 14 C 0.004049 Electronic spatial extent (au): = 525.2134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0122 Y= -0.4302 Z= 0.0349 Tot= 1.1004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2514 YY= -49.0762 ZZ= -35.5806 XY= -2.4609 XZ= 0.7720 YZ= 2.0287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7180 YY= -9.1068 ZZ= 4.3888 XY= -2.4609 XZ= 0.7720 YZ= 2.0287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9669 YYY= -0.4123 ZZZ= 0.0242 XYY= 0.3172 XXY= -0.9489 XXZ= 0.6993 XZZ= 0.5527 YZZ= -0.2972 YYZ= 0.8275 XYZ= 0.7760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.5227 YYYY= -329.0652 ZZZZ= -91.3994 XXXY= -12.2126 XXXZ= 0.9067 YYYX= -6.8428 YYYZ= 7.5040 ZZZX= 1.6198 ZZZY= 4.5734 XXYY= -110.8870 XXZZ= -69.9510 YYZZ= -63.2315 XXYZ= 1.0319 YYXZ= 2.1249 ZZXY= -0.9461 N-N= 2.405763001550D+02 E-N=-1.019443686449D+03 KE= 2.317385614184D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.070822185 0.006123365 -0.189707351 2 1 -0.001274454 0.004016662 -0.004456861 3 6 -0.010128475 -0.034743952 0.006015294 4 1 -0.002023320 -0.000594395 -0.043136898 5 1 0.000311340 -0.001724924 0.001801945 6 6 0.033963503 -0.042976496 -0.032997903 7 1 0.001760450 -0.001379667 -0.007045226 8 1 -0.001194483 -0.001144814 -0.000267699 9 6 -0.041165288 0.012149038 0.181904891 10 1 -0.000301178 -0.001954416 -0.000970136 11 6 0.060654051 0.023507486 0.016447328 12 1 0.002089685 -0.000574015 0.003617323 13 1 -0.000077025 0.001186028 0.002276022 14 6 0.018867686 0.035538856 0.011953086 15 1 0.002957218 -0.000157170 0.049142478 16 1 0.006382477 0.002728413 0.005423707 ------------------------------------------------------------------- Cartesian Forces: Max 0.189707351 RMS 0.043820207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.380411212 RMS 0.078301380 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00472 0.00920 0.01528 0.01677 0.02067 Eigenvalues --- 0.02239 0.02239 0.02239 0.02239 0.02239 Eigenvalues --- 0.02239 0.02239 0.05148 0.15066 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21760 Eigenvalues --- 0.22000 0.35831 0.36518 0.36518 0.36740 Eigenvalues --- 0.36740 0.36740 0.36740 0.36971 0.36971 Eigenvalues --- 0.36971 0.47418 0.47559 0.47559 0.47559 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.51663611D-01 EMin= 4.72132442D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.16194694 RMS(Int)= 0.06354863 Iteration 2 RMS(Cart)= 0.17070068 RMS(Int)= 0.04873486 Iteration 3 RMS(Cart)= 0.19342766 RMS(Int)= 0.03730299 Iteration 4 RMS(Cart)= 0.03751061 RMS(Int)= 0.03385171 Iteration 5 RMS(Cart)= 0.00867501 RMS(Int)= 0.03383239 Iteration 6 RMS(Cart)= 0.00341530 RMS(Int)= 0.03383087 Iteration 7 RMS(Cart)= 0.00130686 RMS(Int)= 0.03383065 Iteration 8 RMS(Cart)= 0.00050969 RMS(Int)= 0.03383062 Iteration 9 RMS(Cart)= 0.00019803 RMS(Int)= 0.03383062 Iteration 10 RMS(Cart)= 0.00007706 RMS(Int)= 0.03383061 Iteration 11 RMS(Cart)= 0.00002997 RMS(Int)= 0.03383061 Iteration 12 RMS(Cart)= 0.00001166 RMS(Int)= 0.03383061 Iteration 13 RMS(Cart)= 0.00000454 RMS(Int)= 0.03383061 Iteration 14 RMS(Cart)= 0.00000176 RMS(Int)= 0.03383061 Iteration 15 RMS(Cart)= 0.00000069 RMS(Int)= 0.03383061 Iteration 1 RMS(Cart)= 0.03568058 RMS(Int)= 0.00532873 Iteration 2 RMS(Cart)= 0.00827881 RMS(Int)= 0.00580148 Iteration 3 RMS(Cart)= 0.00201681 RMS(Int)= 0.00604145 Iteration 4 RMS(Cart)= 0.00049896 RMS(Int)= 0.00610711 Iteration 5 RMS(Cart)= 0.00012391 RMS(Int)= 0.00612379 Iteration 6 RMS(Cart)= 0.00003080 RMS(Int)= 0.00612795 Iteration 7 RMS(Cart)= 0.00000766 RMS(Int)= 0.00612899 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00612925 Iteration 9 RMS(Cart)= 0.00000047 RMS(Int)= 0.00612931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 -0.00407 0.00000 -0.00281 -0.00199 2.03081 R2 2.62412 0.05109 0.00000 0.03145 0.01651 2.64063 R3 2.62412 -0.06746 0.00000 -0.04153 -0.03508 2.58904 R4 2.02590 -0.02912 0.00000 -0.01982 -0.00681 2.01909 R5 2.02940 -0.00174 0.00000 -0.00120 -0.00062 2.02878 R6 3.62805 0.06338 0.00000 0.00000 0.00000 3.62805 R7 3.24208 0.11361 0.00000 0.12263 0.17300 3.41508 R8 2.02590 -0.00155 0.00000 -0.00106 -0.00049 2.02541 R9 2.02940 -0.00127 0.00000 -0.00087 -0.00003 2.02937 R10 4.19337 0.12520 0.00000 0.00000 0.00000 4.19337 R11 2.03280 -0.00197 0.00000 -0.00136 -0.00052 2.03228 R12 2.62412 -0.08733 0.00000 -0.05376 -0.04730 2.57682 R13 2.62412 0.03058 0.00000 0.01884 0.00022 2.62435 R14 2.02590 -0.00133 0.00000 -0.00091 -0.00035 2.02555 R15 2.02940 -0.00110 0.00000 -0.00076 0.00013 2.02954 R16 2.02590 -0.07812 0.00000 -0.05336 -0.03587 1.99003 R17 2.02940 -0.00420 0.00000 -0.00289 -0.00230 2.02710 A1 2.05716 -0.03302 0.00000 -0.02690 -0.00674 2.05042 A2 2.05715 -0.03691 0.00000 -0.03036 -0.01144 2.04570 A3 2.16887 0.07002 0.00000 0.05736 0.01679 2.18566 A4 2.11811 -0.12505 0.00000 -0.11105 -0.05096 2.06714 A5 2.11275 0.06356 0.00000 0.05645 0.02567 2.13842 A6 2.05233 0.06158 0.00000 0.05469 0.02475 2.07708 A7 1.46992 0.12268 0.00000 0.11182 0.04875 1.51867 A8 2.11810 -0.00255 0.00000 -0.00226 -0.00246 2.11564 A9 2.11274 0.00232 0.00000 0.00207 0.00208 2.11482 A10 2.05235 0.00025 0.00000 0.00022 0.00038 2.05272 A11 2.05716 -0.01963 0.00000 -0.01608 0.00550 2.06266 A12 2.05715 -0.02027 0.00000 -0.01664 0.00647 2.06362 A13 2.16887 0.03977 0.00000 0.03258 -0.01443 2.15445 A14 2.11811 -0.00174 0.00000 -0.00155 -0.00176 2.11635 A15 2.11275 0.00167 0.00000 0.00149 0.00154 2.11429 A16 2.05233 0.00005 0.00000 0.00005 0.00018 2.05251 A17 2.11810 -0.12897 0.00000 -0.11457 -0.04839 2.06971 A18 2.11274 0.06912 0.00000 0.06141 0.02666 2.13940 A19 2.05235 0.05987 0.00000 0.05319 0.02002 2.07236 A20 1.58450 0.08132 0.00000 0.07497 0.00731 1.59181 D1 -0.00257 -0.01158 0.00000 -0.01247 -0.05367 -0.05624 D2 -3.14030 -0.03909 0.00000 -0.04330 -0.02156 3.12132 D3 -3.14107 -0.04910 0.00000 -0.05373 -0.11540 3.02671 D4 0.00438 -0.07661 0.00000 -0.08456 -0.08329 -0.07890 D5 0.00262 -0.02490 0.00000 -0.02740 -0.03752 -0.03490 D6 3.14033 -0.01843 0.00000 -0.02027 -0.03038 3.10995 D7 3.14112 0.01263 0.00000 0.01387 0.02407 -3.11800 D8 -0.00435 0.01910 0.00000 0.02100 0.03120 0.02685 D9 -1.71134 -0.14950 0.00000 -0.16993 -0.08431 -1.79566 D10 1.42652 -0.12289 0.00000 -0.14010 -0.11527 1.31125 D11 1.00137 -0.38041 0.00000 -0.43251 -0.29339 0.70797 D12 -0.00257 -0.02794 0.00000 -0.03075 -0.04049 -0.04306 D13 -3.14030 -0.02267 0.00000 -0.02494 -0.03469 3.10820 D14 -3.14107 0.02119 0.00000 0.02331 0.03315 -3.10792 D15 0.00438 0.02646 0.00000 0.02911 0.03895 0.04334 D16 0.00262 -0.02853 0.00000 -0.03133 -0.06994 -0.06732 D17 3.14033 -0.02053 0.00000 -0.02264 -0.00231 3.13802 D18 3.14112 -0.07765 0.00000 -0.08538 -0.14362 2.99750 D19 -0.00435 -0.06965 0.00000 -0.07670 -0.07599 -0.08034 D20 -1.89983 -0.07429 0.00000 -0.08484 -0.00446 -1.90428 D21 1.24551 -0.08206 0.00000 -0.09327 -0.06947 1.17604 Item Value Threshold Converged? Maximum Force 0.388447 0.000450 NO RMS Force 0.077371 0.000300 NO Maximum Displacement 1.143641 0.001800 NO RMS Displacement 0.453312 0.001200 NO Predicted change in Energy=-2.353977D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500740 -2.295708 -2.516387 2 1 0 0.504035 -3.343340 -2.755848 3 6 0 1.737410 -1.674759 -2.322235 4 1 0 2.620582 -2.274358 -2.367909 5 1 0 1.829242 -0.628877 -2.097999 6 6 0 -0.719521 -1.692104 -2.362450 7 1 0 -1.631026 -2.236883 -2.507814 8 1 0 -0.796802 -0.655020 -2.094607 9 6 0 0.828188 -1.232704 -0.136730 10 1 0 1.329559 -0.329113 0.161114 11 6 0 -0.533814 -1.222000 -0.201750 12 1 0 -1.096968 -0.352573 0.073691 13 1 0 -1.081333 -2.088378 -0.522771 14 6 0 1.604082 -2.319302 -0.518703 15 1 0 2.649617 -2.201334 -0.562437 16 1 0 1.177313 -3.254519 -0.825154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 C 1.397364 2.119764 0.000000 4 H 2.125143 2.402705 1.068456 0.000000 5 H 2.172163 3.091480 1.073584 1.845719 0.000000 6 C 1.370063 2.092470 2.457322 3.390478 2.774271 7 H 2.132595 2.417489 3.420056 4.254074 3.837588 8 H 2.133863 3.058836 2.741151 3.791499 2.626176 9 C 2.626779 3.379296 2.408014 3.045633 2.283264 10 H 3.423952 4.275011 2.853792 3.441900 2.333052 11 C 2.753306 3.478596 3.140049 3.968617 3.087327 12 H 3.610672 4.417487 3.939840 4.845085 3.654488 13 H 2.553516 3.012467 3.369639 4.140447 3.617034 14 C 2.282249 2.695102 1.919880 2.110653 2.324309 15 H 2.905942 3.273951 2.050925 1.807182 2.345973 16 H 2.058479 2.046649 2.247354 2.328912 2.989840 6 7 8 9 10 6 C 0.000000 7 H 1.071800 0.000000 8 H 1.073897 1.835472 0.000000 9 C 2.749597 3.560639 2.609137 0.000000 10 H 3.524890 4.419030 3.117034 1.075435 0.000000 11 C 2.219033 2.748053 1.993373 1.363595 2.097875 12 H 2.805636 3.240372 2.209771 2.127237 2.428215 13 H 1.916340 2.065094 2.146192 2.127787 3.061881 14 C 3.031816 3.798589 3.319269 1.388744 2.120935 15 H 3.853628 4.702091 4.076326 2.106436 2.402351 16 H 2.898689 3.428366 3.502289 2.164152 3.090939 11 12 13 14 15 11 C 0.000000 12 H 1.071875 0.000000 13 H 1.073984 1.835492 0.000000 14 C 2.423867 3.393321 2.695329 0.000000 15 H 3.350137 4.226047 3.732870 1.053077 0.000000 16 H 2.729051 3.794940 2.559844 1.072695 1.829179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725558 1.061005 -0.188103 2 1 0 1.191436 1.395478 -1.096932 3 6 0 1.410267 0.112599 0.576308 4 1 0 2.332996 -0.273591 0.200773 5 1 0 1.028526 -0.263682 1.506507 6 6 0 -0.522208 1.551696 0.093636 7 1 0 -0.997335 2.264417 -0.550599 8 1 0 -1.058049 1.237976 0.969826 9 6 0 -0.569265 -1.196478 0.168506 10 1 0 -0.615550 -1.847020 1.023616 11 6 0 -1.625446 -0.366903 -0.067458 12 1 0 -2.497805 -0.386265 0.555061 13 1 0 -1.616303 0.323705 -0.889905 14 6 0 0.597623 -1.182937 -0.584355 15 1 0 1.414843 -1.761149 -0.257562 16 1 0 0.718064 -0.563762 -1.451990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6548912 4.3203535 2.6662185 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2878211661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982259 -0.137561 0.047413 0.118302 Ang= -21.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.525005716 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.063671849 0.016480921 -0.078049451 2 1 0.001752177 -0.000171680 -0.002172692 3 6 0.002293467 -0.024369924 0.051023744 4 1 0.006634238 0.009458360 -0.036173591 5 1 0.002813009 -0.000747486 -0.019983767 6 6 0.036029950 -0.002626528 -0.034635795 7 1 -0.000213350 -0.001088255 0.001668157 8 1 -0.003558267 -0.000074723 -0.029438817 9 6 -0.050932919 0.014803998 0.064644773 10 1 0.001437169 -0.001092139 -0.000245698 11 6 0.027443069 -0.011327148 0.029981848 12 1 -0.000578654 0.001933347 -0.003482502 13 1 -0.001070073 0.000464015 0.035092868 14 6 0.016234243 0.018463363 -0.048574325 15 1 0.017927231 -0.014855101 0.039450906 16 1 0.007460559 -0.005251018 0.030894341 ------------------------------------------------------------------- Cartesian Forces: Max 0.078049451 RMS 0.026999503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091000653 RMS 0.033847783 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.39D-02 DEPred=-2.35D-01 R= 3.56D-01 Trust test= 3.56D-01 RLast= 4.70D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00684 0.01668 0.01770 0.02216 Eigenvalues --- 0.02239 0.02239 0.02239 0.02239 0.02243 Eigenvalues --- 0.02248 0.04548 0.08673 0.15649 0.15968 Eigenvalues --- 0.15980 0.15987 0.15990 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20693 0.21503 Eigenvalues --- 0.31403 0.36517 0.36518 0.36713 0.36739 Eigenvalues --- 0.36740 0.36740 0.36905 0.36970 0.36971 Eigenvalues --- 0.40892 0.47183 0.47541 0.47559 1.17909 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.13412771D-01 EMin= 4.71846322D-03 Quartic linear search produced a step of -0.19538. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.25549644 RMS(Int)= 0.03071034 Iteration 2 RMS(Cart)= 0.09904779 RMS(Int)= 0.00421559 Iteration 3 RMS(Cart)= 0.00484414 RMS(Int)= 0.00244012 Iteration 4 RMS(Cart)= 0.00010221 RMS(Int)= 0.00244009 Iteration 5 RMS(Cart)= 0.00000478 RMS(Int)= 0.00244009 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00244009 Iteration 1 RMS(Cart)= 0.00171393 RMS(Int)= 0.00072971 Iteration 2 RMS(Cart)= 0.00064993 RMS(Int)= 0.00081206 Iteration 3 RMS(Cart)= 0.00025335 RMS(Int)= 0.00088213 Iteration 4 RMS(Cart)= 0.00009907 RMS(Int)= 0.00091391 Iteration 5 RMS(Cart)= 0.00003878 RMS(Int)= 0.00092693 Iteration 6 RMS(Cart)= 0.00001519 RMS(Int)= 0.00093212 Iteration 7 RMS(Cart)= 0.00000595 RMS(Int)= 0.00093416 Iteration 8 RMS(Cart)= 0.00000233 RMS(Int)= 0.00093497 Iteration 9 RMS(Cart)= 0.00000091 RMS(Int)= 0.00093528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00066 0.00039 -0.00156 -0.00117 2.02964 R2 2.64063 0.01900 -0.00323 0.03329 0.02881 2.66944 R3 2.58904 -0.02833 0.00685 -0.05614 -0.04915 2.53989 R4 2.01909 0.00666 0.00133 -0.00088 0.00176 2.02085 R5 2.02878 -0.00466 0.00012 -0.00611 -0.00599 2.02279 R6 3.62805 0.09100 0.00000 0.00000 0.00000 3.62805 R7 3.41508 -0.00566 -0.03380 0.14575 0.12008 3.53516 R8 2.02541 0.00051 0.00010 -0.00026 -0.00016 2.02525 R9 2.02937 -0.00716 0.00001 -0.00856 -0.00855 2.02082 R10 4.19337 0.07085 0.00000 0.00000 0.00000 4.19337 R11 2.03228 -0.00032 0.00010 -0.00139 -0.00129 2.03099 R12 2.57682 -0.01968 0.00924 -0.05857 -0.04880 2.52802 R13 2.62435 0.02423 -0.00004 0.02468 0.02421 2.64856 R14 2.02555 0.00098 0.00007 0.00039 0.00046 2.02601 R15 2.02954 -0.01032 -0.00003 -0.01196 -0.01198 2.01756 R16 1.99003 -0.00605 0.00701 -0.04142 -0.03326 1.95677 R17 2.02710 -0.00722 0.00045 -0.01040 -0.00995 2.01715 A1 2.05042 0.01828 0.00132 0.02124 0.02306 2.07348 A2 2.04570 0.02323 0.00224 0.02610 0.02845 2.07415 A3 2.18566 -0.04160 -0.00328 -0.05192 -0.05887 2.12680 A4 2.06714 0.08533 0.00996 0.12116 0.12974 2.19688 A5 2.13842 -0.03910 -0.00502 -0.05255 -0.06336 2.07506 A6 2.07708 -0.04414 -0.00484 -0.06307 -0.07394 2.00313 A7 1.51867 0.02002 -0.00952 -0.00364 -0.01428 1.50439 A8 2.11564 -0.00339 0.00048 -0.00885 -0.00967 2.10597 A9 2.11482 0.00586 -0.00041 0.01335 0.01164 2.12646 A10 2.05272 -0.00253 -0.00007 -0.00477 -0.00615 2.04657 A11 2.06266 0.02013 -0.00107 0.03688 0.03482 2.09748 A12 2.06362 0.01389 -0.00126 0.02607 0.02438 2.08800 A13 2.15445 -0.03413 0.00282 -0.07003 -0.06988 2.08457 A14 2.11635 -0.00341 0.00034 -0.00829 -0.00945 2.10690 A15 2.11429 0.00722 -0.00030 0.01537 0.01356 2.12785 A16 2.05251 -0.00401 -0.00004 -0.00792 -0.00947 2.04304 A17 2.06971 0.07426 0.00945 0.10385 0.11221 2.18193 A18 2.13940 -0.03200 -0.00521 -0.03902 -0.04659 2.09280 A19 2.07236 -0.03894 -0.00391 -0.05873 -0.06507 2.00729 A20 1.59181 0.00010 -0.00143 -0.08105 -0.08402 1.50779 D1 -0.05624 0.04503 0.01049 0.08094 0.08688 0.03063 D2 3.12132 -0.02252 0.00421 -0.09947 -0.09316 3.02816 D3 3.02671 0.04419 0.02255 -0.01380 0.00197 3.02868 D4 -0.07890 -0.02336 0.01627 -0.19421 -0.17807 -0.25697 D5 -0.03490 0.00115 0.00733 -0.04894 -0.04280 -0.07770 D6 3.10995 0.02423 0.00594 0.05019 0.05483 -3.11841 D7 -3.11800 0.00213 -0.00470 0.04571 0.04231 -3.07569 D8 0.02685 0.02521 -0.00610 0.14484 0.13994 0.16678 D9 -1.79566 -0.07667 0.01647 -0.35593 -0.33166 -2.12731 D10 1.31125 -0.01156 0.02252 -0.18195 -0.15809 1.15316 D11 0.70797 0.08169 0.05732 0.03734 0.09658 0.80455 D12 -0.04306 0.00282 0.00791 -0.04565 -0.03903 -0.08209 D13 3.10820 0.02817 0.00678 0.06081 0.06616 -3.10883 D14 -3.10792 0.00396 -0.00648 0.06337 0.05832 -3.04960 D15 0.04334 0.02931 -0.00761 0.16982 0.16351 0.20684 D16 -0.06732 0.04621 0.01366 0.06684 0.07596 0.00864 D17 3.13802 -0.01429 0.00045 -0.04441 -0.04227 3.09575 D18 2.99750 0.04532 0.02806 -0.04179 -0.02039 2.97711 D19 -0.08034 -0.01518 0.01485 -0.15304 -0.13863 -0.21897 D20 -1.90428 -0.03136 0.00087 -0.05751 -0.04877 -1.95305 D21 1.17604 0.02683 0.01357 0.04983 0.06461 1.24065 Item Value Threshold Converged? Maximum Force 0.085884 0.000450 NO RMS Force 0.030288 0.000300 NO Maximum Displacement 0.917824 0.001800 NO RMS Displacement 0.342916 0.001200 NO Predicted change in Energy=-8.462879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347506 -2.247944 -2.585852 2 1 0 0.153544 -3.277907 -2.820609 3 6 0 1.672663 -1.853947 -2.295699 4 1 0 2.532843 -2.489122 -2.310939 5 1 0 1.885944 -0.813150 -2.165162 6 6 0 -0.693186 -1.413906 -2.419068 7 1 0 -1.696386 -1.751191 -2.587584 8 1 0 -0.555068 -0.375311 -2.205053 9 6 0 0.790406 -1.197496 -0.151607 10 1 0 1.088158 -0.167959 -0.071035 11 6 0 -0.506634 -1.519765 -0.210425 12 1 0 -1.263176 -0.767749 -0.102963 13 1 0 -0.834358 -2.534605 -0.261035 14 6 0 1.756609 -2.180487 -0.405656 15 1 0 2.770075 -2.001806 -0.520447 16 1 0 1.472362 -3.208627 -0.444852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074038 0.000000 3 C 1.412608 2.147305 0.000000 4 H 2.215726 2.557932 1.069387 0.000000 5 H 2.145322 3.083156 1.070415 1.802391 0.000000 6 C 1.344052 2.086310 2.409585 3.402212 2.660317 7 H 2.103393 2.409856 3.383231 4.302030 3.727124 8 H 2.113387 3.050592 2.675326 3.743609 2.480290 9 C 2.687964 3.443440 2.409655 3.060572 2.324291 10 H 3.346521 4.255049 2.851900 3.534414 2.331974 11 C 2.627252 3.215580 3.034696 3.819716 3.169342 12 H 3.309080 3.961514 3.821920 4.716784 3.764530 13 H 2.623690 2.842511 3.299744 3.942362 3.740208 14 C 2.596801 3.099379 1.919880 2.080360 2.232084 15 H 3.193012 3.710178 2.092295 1.870727 2.213522 16 H 2.602325 2.718144 2.302372 2.263756 2.978058 6 7 8 9 10 6 C 0.000000 7 H 1.071714 0.000000 8 H 1.069373 1.828109 0.000000 9 C 2.718319 3.524868 2.589001 0.000000 10 H 3.199817 4.073491 2.701336 1.074754 0.000000 11 C 2.219034 2.668324 2.300144 1.337770 2.095273 12 H 2.471184 2.707059 2.252599 2.098630 2.426837 13 H 2.435776 2.601857 2.918863 2.107058 3.055026 14 C 3.262357 4.107101 3.440980 1.401557 2.146874 15 H 3.993065 4.927996 4.066936 2.168421 2.528599 16 H 3.436300 4.093457 3.903392 2.143760 3.087558 11 12 13 14 15 11 C 0.000000 12 H 1.072116 0.000000 13 H 1.067644 1.825008 0.000000 14 C 2.365785 3.347620 2.619051 0.000000 15 H 3.326454 4.238432 3.652822 1.035479 0.000000 16 H 2.612209 3.682112 2.410198 1.067429 1.773750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888173 0.984097 -0.296249 2 1 0 -1.114178 1.357999 -1.277410 3 6 0 0.308926 1.396474 0.330139 4 1 0 1.022770 2.083137 -0.072985 5 1 0 0.486000 1.110497 1.346333 6 6 0 -1.665964 0.019923 0.225179 7 1 0 -2.538419 -0.320109 -0.296138 8 1 0 -1.497313 -0.372241 1.205649 9 6 0 0.872429 -0.946361 0.335226 10 1 0 1.086606 -1.142682 1.369963 11 6 0 -0.166481 -1.541845 -0.261175 12 1 0 -0.750232 -2.275073 0.259444 13 1 0 -0.387104 -1.389897 -1.294665 14 6 0 1.548372 0.086554 -0.328512 15 1 0 2.267251 0.697024 0.098989 16 1 0 1.369966 0.258298 -1.366819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7704328 4.1559074 2.6102562 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0634051436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.815928 0.040919 0.017112 -0.576450 Ang= 70.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577812373 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007106844 -0.000920964 -0.044300005 2 1 0.001386345 -0.001287428 0.000366590 3 6 -0.000624689 -0.013280495 0.041686577 4 1 -0.000850133 -0.002936819 -0.038451189 5 1 0.003873966 0.003054985 -0.020900421 6 6 0.003658822 -0.003779719 -0.003655354 7 1 -0.001823304 0.001590520 0.000444575 8 1 -0.001633252 0.002183815 -0.015127841 9 6 -0.003124572 -0.001350582 0.058140363 10 1 0.001249496 -0.000879833 0.000299875 11 6 -0.011052331 0.011527027 0.013145930 12 1 -0.002427648 -0.002308213 0.005914405 13 1 -0.001419676 -0.001486920 0.008927341 14 6 -0.026979024 0.006778375 -0.054941343 15 1 0.033062270 0.008403831 0.032483230 16 1 -0.000403113 -0.005307579 0.015967265 ------------------------------------------------------------------- Cartesian Forces: Max 0.058140363 RMS 0.018490599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045085521 RMS 0.015391075 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.28D-02 DEPred=-8.46D-02 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-01 DXNew= 5.0454D-01 1.8372D+00 Trust test= 6.24D-01 RLast= 6.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00942 0.01667 0.01986 0.02228 Eigenvalues --- 0.02239 0.02255 0.02270 0.02277 0.02283 Eigenvalues --- 0.02971 0.05213 0.09606 0.15802 0.15882 Eigenvalues --- 0.15917 0.15946 0.15983 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.18127 0.20896 0.23324 Eigenvalues --- 0.35191 0.36516 0.36519 0.36625 0.36740 Eigenvalues --- 0.36740 0.36742 0.36970 0.36971 0.39457 Eigenvalues --- 0.45319 0.46441 0.47546 0.48551 1.01769 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.06967371D-02 EMin= 5.44738058D-03 Quartic linear search produced a step of 0.04343. Iteration 1 RMS(Cart)= 0.23914234 RMS(Int)= 0.03367368 Iteration 2 RMS(Cart)= 0.07948502 RMS(Int)= 0.00488717 Iteration 3 RMS(Cart)= 0.00439811 RMS(Int)= 0.00388033 Iteration 4 RMS(Cart)= 0.00008907 RMS(Int)= 0.00388031 Iteration 5 RMS(Cart)= 0.00000323 RMS(Int)= 0.00388031 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00388031 Iteration 1 RMS(Cart)= 0.00084923 RMS(Int)= 0.00061360 Iteration 2 RMS(Cart)= 0.00033780 RMS(Int)= 0.00068321 Iteration 3 RMS(Cart)= 0.00013500 RMS(Int)= 0.00074393 Iteration 4 RMS(Cart)= 0.00005395 RMS(Int)= 0.00077210 Iteration 5 RMS(Cart)= 0.00002156 RMS(Int)= 0.00078389 Iteration 6 RMS(Cart)= 0.00000861 RMS(Int)= 0.00078869 Iteration 7 RMS(Cart)= 0.00000344 RMS(Int)= 0.00079062 Iteration 8 RMS(Cart)= 0.00000138 RMS(Int)= 0.00079139 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00079170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02964 0.00090 -0.00005 0.00278 0.00273 2.03237 R2 2.66944 -0.00692 0.00125 -0.00749 -0.00639 2.66305 R3 2.53989 -0.00114 -0.00213 -0.00848 -0.01137 2.52852 R4 2.02085 -0.02246 0.00008 -0.03679 -0.03615 1.98470 R5 2.02279 0.00119 -0.00026 -0.00089 -0.00115 2.02164 R6 3.62805 0.00969 0.00000 0.00000 0.00000 3.62805 R7 3.53516 0.02748 0.00521 0.23258 0.23024 3.76540 R8 2.02525 0.00114 -0.00001 0.00275 0.00274 2.02799 R9 2.02082 -0.00112 -0.00037 -0.00778 -0.00816 2.01267 R10 4.19337 0.04509 0.00000 0.00000 0.00000 4.19336 R11 2.03099 -0.00047 -0.00006 -0.00126 -0.00131 2.02968 R12 2.52802 0.01648 -0.00212 0.03070 0.02878 2.55680 R13 2.64856 0.02708 0.00105 0.05892 0.06141 2.70997 R14 2.02601 0.00069 0.00002 0.00213 0.00215 2.02815 R15 2.01756 0.00143 -0.00052 -0.00487 -0.00539 2.01216 R16 1.95677 0.04471 -0.00144 0.10106 0.09864 2.05541 R17 2.01715 0.00463 -0.00043 0.00487 0.00444 2.02159 A1 2.07348 0.00471 0.00100 0.03561 0.03236 2.10584 A2 2.07415 0.00800 0.00124 0.05406 0.05142 2.12557 A3 2.12680 -0.01450 -0.00256 -0.10874 -0.11480 2.01200 A4 2.19688 -0.00903 0.00563 0.09573 0.09891 2.29579 A5 2.07506 0.00477 -0.00275 -0.04877 -0.05393 2.02113 A6 2.00313 0.00324 -0.00321 -0.06131 -0.06688 1.93626 A7 1.50439 -0.02081 -0.00062 -0.12264 -0.12458 1.37981 A8 2.10597 0.00154 -0.00042 -0.00038 -0.00456 2.10141 A9 2.12646 0.00030 0.00051 0.00454 0.00129 2.12776 A10 2.04657 -0.00289 -0.00027 -0.01769 -0.02184 2.02473 A11 2.09748 -0.00779 0.00151 -0.00410 -0.00461 2.09287 A12 2.08800 -0.00955 0.00106 -0.01644 -0.01784 2.07016 A13 2.08457 0.01644 -0.00303 0.00850 0.00719 2.09176 A14 2.10690 0.00275 -0.00041 0.00368 -0.00072 2.10617 A15 2.12785 -0.00127 0.00059 -0.00041 -0.00381 2.12403 A16 2.04304 -0.00268 -0.00041 -0.01914 -0.02370 2.01934 A17 2.18193 -0.00374 0.00487 0.09560 0.08387 2.26579 A18 2.09280 -0.00115 -0.00202 -0.06132 -0.07598 2.01682 A19 2.00729 0.00369 -0.00283 -0.04845 -0.06431 1.94298 A20 1.50779 0.02535 -0.00365 0.04542 0.03941 1.54720 D1 0.03063 0.00462 0.00377 0.08478 0.09083 0.12146 D2 3.02816 -0.00394 -0.00405 -0.04782 -0.05366 2.97451 D3 3.02868 -0.00928 0.00009 -0.06566 -0.05967 2.96901 D4 -0.25697 -0.01784 -0.00773 -0.19826 -0.20416 -0.46113 D5 -0.07770 -0.00687 -0.00186 -0.06895 -0.06960 -0.14730 D6 -3.11841 0.00589 0.00238 0.09477 0.09752 -3.02088 D7 -3.07569 0.00730 0.00184 0.08302 0.08449 -2.99120 D8 0.16678 0.02006 0.00608 0.24674 0.25161 0.41840 D9 -2.12731 0.00922 -0.01440 0.11864 0.09990 -2.02741 D10 1.15316 0.01731 -0.00687 0.24621 0.23889 1.39204 D11 0.80455 -0.03000 0.00419 -0.08937 -0.08317 0.72138 D12 -0.08209 -0.00871 -0.00169 -0.08486 -0.08520 -0.16729 D13 -3.10883 0.00418 0.00287 0.08429 0.08757 -3.02127 D14 -3.04960 -0.00186 0.00253 -0.00418 -0.00205 -3.05165 D15 0.20684 0.01102 0.00710 0.16497 0.17071 0.37756 D16 0.00864 0.01063 0.00330 0.15739 0.16170 0.17035 D17 3.09575 -0.01730 -0.00184 -0.17595 -0.17752 2.91823 D18 2.97711 0.00398 -0.00089 0.07838 0.08093 3.05803 D19 -0.21897 -0.02395 -0.00602 -0.25497 -0.25830 -0.47727 D20 -1.95305 -0.04046 -0.00212 -0.41175 -0.41883 -2.37188 D21 1.24065 -0.01363 0.00281 -0.09229 -0.09029 1.15036 Item Value Threshold Converged? Maximum Force 0.044830 0.000450 NO RMS Force 0.014383 0.000300 NO Maximum Displacement 0.824608 0.001800 NO RMS Displacement 0.293179 0.001200 NO Predicted change in Energy=-5.969911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430518 -2.334719 -2.597235 2 1 0 0.133590 -3.367968 -2.627133 3 6 0 1.788011 -1.980794 -2.463581 4 1 0 2.663310 -2.561132 -2.473668 5 1 0 2.014791 -0.944443 -2.601526 6 6 0 -0.443685 -1.357601 -2.330121 7 1 0 -1.493997 -1.569787 -2.270917 8 1 0 -0.178583 -0.328830 -2.405623 9 6 0 0.594084 -1.184631 -0.025479 10 1 0 0.833313 -0.169701 0.231984 11 6 0 -0.699429 -1.565790 -0.135728 12 1 0 -1.491310 -0.912709 0.177769 13 1 0 -0.971928 -2.584617 -0.282415 14 6 0 1.632423 -2.022924 -0.550478 15 1 0 2.704006 -1.847570 -0.613701 16 1 0 1.406190 -3.067757 -0.590140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075483 0.000000 3 C 1.409225 2.165205 0.000000 4 H 2.247642 2.659703 1.050258 0.000000 5 H 2.107797 3.068069 1.069804 1.746599 0.000000 6 C 1.338036 2.112591 2.320915 3.335043 2.507681 7 H 2.096512 2.451405 3.313250 4.278677 3.579379 8 H 2.105067 3.063149 2.569014 3.614437 2.286536 9 C 2.821947 3.427480 2.829077 3.488565 2.951629 10 H 3.585251 4.346617 3.384904 4.048257 3.166211 11 C 2.815502 3.185729 3.431980 4.214817 3.719304 12 H 3.662811 4.066458 4.344132 5.196950 4.474174 13 H 2.718032 2.708046 3.569223 4.244656 4.121764 14 C 2.393952 2.892774 1.919882 2.247456 2.348643 15 H 3.056219 3.601744 2.068538 1.992563 2.289564 16 H 2.348981 2.420533 2.199331 2.320496 2.987396 6 7 8 9 10 6 C 0.000000 7 H 1.073166 0.000000 8 H 1.065057 1.813404 0.000000 9 C 2.533427 3.090375 2.644710 0.000000 10 H 3.099388 3.693390 2.829527 1.074058 0.000000 11 C 2.219033 2.278243 2.637000 1.353001 2.105605 12 H 2.754081 2.535315 2.956025 2.112846 2.441080 13 H 2.444936 2.292723 3.197809 2.116216 3.058647 14 C 2.814251 3.597186 3.096976 1.434053 2.164546 15 H 3.618581 4.521810 3.718451 2.288508 2.651400 16 H 3.061732 3.671514 3.648178 2.127093 3.066400 11 12 13 14 15 11 C 0.000000 12 H 1.073253 0.000000 13 H 1.064792 1.810194 0.000000 14 C 2.412161 3.394205 2.677686 0.000000 15 H 3.448366 4.370477 3.763706 1.087675 0.000000 16 H 2.626029 3.691805 2.446133 1.069780 1.781499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022781 0.864081 -0.365071 2 1 0 1.132265 1.089114 -1.411033 3 6 0 1.647791 -0.267664 0.195671 4 1 0 2.331412 -0.956383 -0.206040 5 1 0 1.622195 -0.332698 1.263190 6 6 0 0.043494 1.400155 0.372467 7 1 0 -0.578884 2.175225 -0.032004 8 1 0 -0.004302 1.265930 1.427951 9 6 0 -1.118882 -0.849646 0.298109 10 1 0 -1.430444 -1.173040 1.273786 11 6 0 -1.716081 0.216968 -0.281804 12 1 0 -2.597598 0.652099 0.148846 13 1 0 -1.507298 0.496635 -1.287775 14 6 0 0.118494 -1.348267 -0.227994 15 1 0 0.766181 -2.138250 0.145457 16 1 0 0.280888 -1.172396 -1.270648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1942777 3.7398449 2.5480228 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.3561771583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710182 0.000156 -0.026696 0.703512 Ang= 89.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724717. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.574284403 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007097672 0.000834993 -0.035085557 2 1 0.000415658 0.001807580 0.000808856 3 6 -0.015903447 0.028457321 0.053654139 4 1 0.005409399 -0.024522155 -0.020116075 5 1 0.000640305 0.004979075 -0.008325218 6 6 -0.042578485 -0.014768719 -0.033024035 7 1 -0.002337378 0.003885254 -0.012655459 8 1 0.001722183 0.004226247 0.004440762 9 6 0.021577097 -0.004642968 0.003550616 10 1 -0.001259093 0.000592894 -0.000551586 11 6 0.017495059 0.008233350 0.018848090 12 1 -0.001061357 0.001400135 -0.002886317 13 1 -0.000588509 -0.004376907 0.000643141 14 6 0.028323304 -0.007888797 -0.028113507 15 1 -0.008484946 0.007585365 0.041393484 16 1 0.003727884 -0.005802665 0.017418667 ------------------------------------------------------------------- Cartesian Forces: Max 0.053654139 RMS 0.017566244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113657906 RMS 0.033858209 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 3.53D-03 DEPred=-5.97D-02 R=-5.91D-02 Trust test=-5.91D-02 RLast= 8.44D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00852 0.01222 0.01807 0.02170 0.02229 Eigenvalues --- 0.02304 0.02329 0.02421 0.02473 0.02773 Eigenvalues --- 0.03478 0.04725 0.10632 0.15431 0.15649 Eigenvalues --- 0.15718 0.15802 0.15888 0.15950 0.16000 Eigenvalues --- 0.16000 0.16331 0.19254 0.21145 0.28486 Eigenvalues --- 0.36045 0.36515 0.36521 0.36712 0.36740 Eigenvalues --- 0.36740 0.36965 0.36971 0.37221 0.41646 Eigenvalues --- 0.44715 0.45831 0.47553 0.76239 1.00171 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.16864511D-02 EMin= 8.52451850D-03 Quartic linear search produced a step of -0.52457. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.24512374 RMS(Int)= 0.02557378 Iteration 2 RMS(Cart)= 0.04821295 RMS(Int)= 0.00750385 Iteration 3 RMS(Cart)= 0.00213391 RMS(Int)= 0.00746838 Iteration 4 RMS(Cart)= 0.00022811 RMS(Int)= 0.00746834 Iteration 5 RMS(Cart)= 0.00002890 RMS(Int)= 0.00746834 Iteration 6 RMS(Cart)= 0.00000367 RMS(Int)= 0.00746834 Iteration 7 RMS(Cart)= 0.00000047 RMS(Int)= 0.00746834 Iteration 1 RMS(Cart)= 0.00851660 RMS(Int)= 0.00204650 Iteration 2 RMS(Cart)= 0.00275849 RMS(Int)= 0.00226567 Iteration 3 RMS(Cart)= 0.00092540 RMS(Int)= 0.00242297 Iteration 4 RMS(Cart)= 0.00031299 RMS(Int)= 0.00248368 Iteration 5 RMS(Cart)= 0.00010614 RMS(Int)= 0.00250505 Iteration 6 RMS(Cart)= 0.00003603 RMS(Int)= 0.00251239 Iteration 7 RMS(Cart)= 0.00001223 RMS(Int)= 0.00251489 Iteration 8 RMS(Cart)= 0.00000415 RMS(Int)= 0.00251574 Iteration 9 RMS(Cart)= 0.00000141 RMS(Int)= 0.00251603 Iteration 10 RMS(Cart)= 0.00000048 RMS(Int)= 0.00251613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03237 -0.00187 -0.00143 0.00154 0.00016 2.03253 R2 2.66305 0.05779 0.00335 0.01296 0.01254 2.67559 R3 2.52852 0.02300 0.00596 0.02942 0.03747 2.56600 R4 1.98470 0.07251 0.01896 0.01753 0.03796 2.02266 R5 2.02164 0.00603 0.00061 0.00844 0.00908 2.03071 R6 3.62805 0.00275 0.00000 0.00000 0.00000 3.62805 R7 3.76540 0.00967 -0.12078 0.17541 0.07736 3.84276 R8 2.02799 0.00082 -0.00144 0.00353 0.00214 2.03013 R9 2.01267 0.00420 0.00428 0.00222 0.00655 2.01921 R10 4.19336 0.03857 0.00000 0.00000 0.00000 4.19337 R11 2.02968 0.00015 0.00069 -0.00019 0.00055 2.03023 R12 2.55680 -0.02014 -0.01510 0.03394 0.02166 2.57846 R13 2.70997 -0.03337 -0.03221 0.01454 -0.02176 2.68821 R14 2.02815 0.00079 -0.00113 0.00245 0.00137 2.02952 R15 2.01216 0.00425 0.00283 0.00798 0.01086 2.02302 R16 2.05541 -0.07224 -0.05174 0.05772 0.00686 2.06227 R17 2.02159 0.00423 -0.00233 0.01519 0.01288 2.03447 A1 2.10584 -0.03269 -0.01697 -0.01983 -0.02963 2.07621 A2 2.12557 -0.03625 -0.02698 -0.01445 -0.03622 2.08935 A3 2.01200 0.07317 0.06022 0.01803 0.07015 2.08215 A4 2.29579 -0.06445 -0.05188 -0.10262 -0.14281 2.15298 A5 2.02113 0.02181 0.02829 0.01330 0.03146 2.05259 A6 1.93626 0.03235 0.03508 0.02753 0.04973 1.98599 A7 1.37981 0.11366 0.06535 0.03048 0.08941 1.46922 A8 2.10141 0.00125 0.00239 -0.00009 0.00333 2.10474 A9 2.12776 -0.00060 -0.00068 -0.01127 -0.01092 2.11684 A10 2.02473 -0.00217 0.01146 -0.02526 -0.01268 2.01205 A11 2.09287 0.00455 0.00242 -0.01772 -0.01154 2.08133 A12 2.07016 0.00968 0.00936 -0.01315 0.00208 2.07224 A13 2.09176 -0.01775 -0.00377 0.00938 -0.00596 2.08580 A14 2.10617 0.00123 0.00038 0.00578 0.00799 2.11416 A15 2.12403 -0.00099 0.00200 -0.01665 -0.01282 2.11121 A16 2.01934 0.00017 0.01243 -0.01899 -0.00462 2.01472 A17 2.26579 -0.03055 -0.04400 -0.02281 -0.04190 2.22389 A18 2.01682 0.01774 0.03986 -0.03332 0.00740 2.02422 A19 1.94298 0.01421 0.03374 -0.01461 0.01861 1.96160 A20 1.54720 -0.08089 -0.02067 -0.07689 -0.10472 1.44248 D1 0.12146 0.01399 -0.04764 0.14188 0.08115 0.20261 D2 2.97451 -0.02690 0.02815 -0.14158 -0.10559 2.86892 D3 2.96901 0.02379 0.03130 0.08126 0.09152 3.06053 D4 -0.46113 -0.01710 0.10709 -0.20220 -0.09521 -0.55634 D5 -0.14730 -0.00597 0.03651 -0.07497 -0.04196 -0.18926 D6 -3.02088 0.00116 -0.05116 0.09309 0.03873 -2.98215 D7 -2.99120 -0.01685 -0.04432 -0.01269 -0.05381 -3.04501 D8 0.41840 -0.00971 -0.13199 0.15536 0.02687 0.44527 D9 -2.02741 -0.06522 -0.05240 -0.08165 -0.11130 -2.13871 D10 1.39204 -0.02541 -0.12531 0.19192 0.06994 1.46198 D11 0.72138 -0.06348 0.04363 -0.10757 -0.05138 0.67000 D12 -0.16729 -0.00430 0.04469 -0.07693 -0.03571 -0.20300 D13 -3.02127 -0.00603 -0.04594 0.05091 0.00199 -3.01928 D14 -3.05165 0.00992 0.00108 0.02048 0.02454 -3.02712 D15 0.37756 0.00819 -0.08955 0.14831 0.06224 0.43979 D16 0.17035 -0.00837 -0.08482 0.10017 0.00486 0.17520 D17 2.91823 0.00099 0.09312 -0.13606 -0.03763 2.88059 D18 3.05803 -0.02309 -0.04245 0.00330 -0.05706 3.00097 D19 -0.47727 -0.01373 0.13550 -0.23293 -0.09955 -0.57682 D20 -2.37188 0.03666 0.21970 -0.03393 0.20579 -2.16609 D21 1.15036 0.02647 0.04736 0.19773 0.24845 1.39881 Item Value Threshold Converged? Maximum Force 0.112287 0.000450 NO RMS Force 0.034052 0.000300 NO Maximum Displacement 0.720521 0.001800 NO RMS Displacement 0.256028 0.001200 NO Predicted change in Energy=-4.403308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397260 -2.290857 -2.656353 2 1 0 0.240506 -3.340117 -2.833339 3 6 0 1.698868 -1.837180 -2.332848 4 1 0 2.574508 -2.445463 -2.427139 5 1 0 1.892735 -0.783153 -2.411721 6 6 0 -0.667010 -1.482519 -2.416098 7 1 0 -1.669121 -1.837655 -2.570267 8 1 0 -0.559866 -0.419987 -2.380248 9 6 0 0.766728 -1.206778 0.016521 10 1 0 1.097331 -0.212089 0.252152 11 6 0 -0.561079 -1.434274 -0.200120 12 1 0 -1.298057 -0.690396 0.038488 13 1 0 -0.936019 -2.429008 -0.326510 14 6 0 1.723677 -2.155332 -0.439675 15 1 0 2.809941 -2.050780 -0.446250 16 1 0 1.410901 -3.185382 -0.424584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075567 0.000000 3 C 1.415861 2.153168 0.000000 4 H 2.194733 2.532384 1.070348 0.000000 5 H 2.137630 3.073384 1.074606 1.796755 0.000000 6 C 1.357867 2.109110 2.393762 3.381541 2.653569 7 H 2.117246 2.444029 3.376347 4.289324 3.718055 8 H 2.119546 3.061543 2.666939 3.732165 2.479543 9 C 2.907918 3.598576 2.604962 3.282359 2.709929 10 H 3.642907 4.476490 3.112072 3.787956 2.838134 11 C 2.772224 3.347928 3.133404 3.976685 3.366949 12 H 3.563389 4.199475 3.989976 4.914910 4.024088 13 H 2.687914 2.915222 3.364265 4.091052 3.880566 14 C 2.586776 3.055019 1.919880 2.181307 2.408407 15 H 3.280735 3.736654 2.199855 2.033501 2.512215 16 H 2.609298 2.682511 2.354155 2.431396 3.154613 6 7 8 9 10 6 C 0.000000 7 H 1.074298 0.000000 8 H 1.068522 1.810064 0.000000 9 C 2.837125 3.608717 2.850158 0.000000 10 H 3.441867 4.273379 3.117540 1.074350 0.000000 11 C 2.219034 2.647276 2.404525 1.364463 2.109172 12 H 2.655311 2.873934 2.543292 2.128490 2.452002 13 H 2.309672 2.433430 2.897498 2.123879 3.063346 14 C 3.174005 4.018882 3.462920 1.422540 2.155720 15 H 4.036386 4.961741 4.213720 2.258587 2.607985 16 H 3.344187 3.988340 3.918667 2.127065 3.065416 11 12 13 14 15 11 C 0.000000 12 H 1.073977 0.000000 13 H 1.070537 1.813028 0.000000 14 C 2.407783 3.391984 2.676132 0.000000 15 H 3.435758 4.354454 3.766910 1.091304 0.000000 16 H 2.646785 3.711853 2.467742 1.076596 1.801417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392588 -0.204001 -0.287924 2 1 0 1.768911 -0.349097 -1.285005 3 6 0 0.731489 -1.276502 0.358103 4 1 0 0.737648 -2.280568 -0.012651 5 1 0 0.593071 -1.207959 1.421551 6 6 0 1.252674 1.054617 0.202083 7 1 0 1.671182 1.894578 -0.320823 8 1 0 1.020623 1.226981 1.230763 9 6 0 -1.439185 0.160532 0.263588 10 1 0 -1.899724 0.135827 1.233909 11 6 0 -0.912751 1.332876 -0.194926 12 1 0 -1.109548 2.262939 0.304753 13 1 0 -0.548102 1.417928 -1.197845 14 6 0 -1.045477 -1.066990 -0.337912 15 1 0 -1.285622 -2.077132 -0.001922 16 1 0 -0.824453 -1.026689 -1.390805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6285060 3.9457795 2.4623101 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5737857015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.353074 -0.009470 -0.001486 0.935546 Ang=-138.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.909677 0.016517 0.015441 0.414701 Ang= 49.08 deg. Keep R1 ints in memory in canonical form, NReq=4724565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611276498 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010152397 0.008242784 -0.010074610 2 1 0.000401753 0.000359866 0.001088433 3 6 0.004172872 -0.011036854 0.039725554 4 1 -0.001257904 -0.003716887 -0.025465196 5 1 0.000857075 -0.000009900 0.000011119 6 6 0.005295965 -0.004492586 -0.024308960 7 1 -0.000314601 -0.000143545 0.002092311 8 1 0.001002488 0.001913804 -0.002343329 9 6 -0.010977751 0.002126802 0.002452173 10 1 0.000311026 0.000555852 -0.000172985 11 6 0.012024328 -0.004058241 0.023519935 12 1 0.000559494 0.000711091 -0.001226029 13 1 -0.000017249 -0.000122974 0.007999608 14 6 0.008251320 0.003759697 -0.043903122 15 1 -0.012987294 0.006194068 0.027766083 16 1 0.002830874 -0.000282976 0.002839014 ------------------------------------------------------------------- Cartesian Forces: Max 0.043903122 RMS 0.012269252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020854159 RMS 0.007416747 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -3.35D-02 DEPred=-4.40D-02 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-01 DXNew= 4.2426D-01 2.7693D+00 Trust test= 7.60D-01 RLast= 9.23D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00846 0.01470 0.02126 0.02219 0.02304 Eigenvalues --- 0.02360 0.02387 0.02468 0.02559 0.03303 Eigenvalues --- 0.03496 0.03980 0.12218 0.15455 0.15534 Eigenvalues --- 0.15615 0.15626 0.15973 0.15999 0.16000 Eigenvalues --- 0.16181 0.16539 0.20515 0.21301 0.30199 Eigenvalues --- 0.36509 0.36519 0.36623 0.36710 0.36740 Eigenvalues --- 0.36757 0.36963 0.36971 0.37865 0.42724 Eigenvalues --- 0.45701 0.46094 0.47567 0.80002 1.12845 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.81582535D-02 EMin= 8.45525506D-03 Quartic linear search produced a step of 0.11058. Iteration 1 RMS(Cart)= 0.13046480 RMS(Int)= 0.02416268 Iteration 2 RMS(Cart)= 0.03602393 RMS(Int)= 0.00333555 Iteration 3 RMS(Cart)= 0.00140489 RMS(Int)= 0.00329488 Iteration 4 RMS(Cart)= 0.00002492 RMS(Int)= 0.00329488 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00329488 Iteration 1 RMS(Cart)= 0.00160078 RMS(Int)= 0.00038137 Iteration 2 RMS(Cart)= 0.00048394 RMS(Int)= 0.00042021 Iteration 3 RMS(Cart)= 0.00014981 RMS(Int)= 0.00044591 Iteration 4 RMS(Cart)= 0.00004646 RMS(Int)= 0.00045492 Iteration 5 RMS(Cart)= 0.00001441 RMS(Int)= 0.00045781 Iteration 6 RMS(Cart)= 0.00000447 RMS(Int)= 0.00045871 Iteration 7 RMS(Cart)= 0.00000139 RMS(Int)= 0.00045899 Iteration 8 RMS(Cart)= 0.00000043 RMS(Int)= 0.00045908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 -0.00059 0.00032 -0.00209 -0.00177 2.03076 R2 2.67559 0.00342 0.00068 0.01507 0.01492 2.69051 R3 2.56600 -0.00748 0.00289 -0.01398 -0.01037 2.55562 R4 2.02266 -0.00198 0.00020 -0.00470 -0.00469 2.01797 R5 2.03071 0.00014 0.00088 0.00526 0.00613 2.03685 R6 3.62805 -0.00910 0.00000 0.00000 0.00000 3.62805 R7 3.84276 0.00847 0.03401 0.33914 0.37723 4.21999 R8 2.03013 0.00004 0.00054 0.00134 0.00188 2.03201 R9 2.01921 0.00192 -0.00018 0.00779 0.00761 2.02682 R10 4.19337 0.02085 0.00000 0.00000 0.00000 4.19337 R11 2.03023 0.00057 -0.00008 0.00106 0.00098 2.03120 R12 2.57846 -0.01211 0.00558 -0.02763 -0.02175 2.55671 R13 2.68821 0.00233 0.00438 0.00663 0.01025 2.69846 R14 2.02952 -0.00016 0.00039 0.00023 0.00062 2.03014 R15 2.02302 -0.00082 0.00060 0.00469 0.00529 2.02832 R16 2.06227 -0.01224 0.01167 -0.01903 -0.00733 2.05494 R17 2.03447 -0.00051 0.00192 0.00679 0.00871 2.04318 A1 2.07621 0.00068 0.00030 -0.01933 -0.01944 2.05677 A2 2.08935 0.00310 0.00168 -0.01089 -0.01023 2.07912 A3 2.08215 -0.00377 -0.00494 0.01030 0.00122 2.08337 A4 2.15298 0.00931 -0.00486 -0.06073 -0.06382 2.08916 A5 2.05259 -0.00639 -0.00248 0.01645 0.01005 2.06264 A6 1.98599 -0.00611 -0.00190 0.02354 0.01681 2.00280 A7 1.46922 -0.01861 -0.00389 -0.12604 -0.13171 1.33751 A8 2.10474 0.00160 -0.00014 0.01415 0.01291 2.11765 A9 2.11684 -0.00211 -0.00106 -0.01531 -0.01748 2.09936 A10 2.01205 0.00042 -0.00382 -0.00334 -0.00834 2.00370 A11 2.08133 0.00332 -0.00179 0.00512 0.00344 2.08477 A12 2.07224 -0.00152 -0.00174 -0.01313 -0.01425 2.05798 A13 2.08580 -0.00060 0.00014 0.00701 0.00481 2.09061 A14 2.11416 -0.00050 0.00080 -0.00091 -0.00323 2.11093 A15 2.11121 -0.00150 -0.00184 -0.02277 -0.02775 2.08347 A16 2.01472 0.00043 -0.00313 -0.00670 -0.01329 2.00144 A17 2.22389 -0.00382 0.00464 -0.09845 -0.09982 2.12407 A18 2.02422 0.00258 -0.00758 0.02724 0.00737 2.03159 A19 1.96160 -0.00407 -0.00505 -0.00015 -0.01817 1.94343 A20 1.44248 0.00212 -0.00722 -0.06271 -0.07170 1.37077 D1 0.20261 0.00789 0.01902 0.02707 0.04292 0.24553 D2 2.86892 -0.00175 -0.01761 -0.01604 -0.03201 2.83692 D3 3.06053 0.00845 0.00352 -0.05247 -0.05286 3.00766 D4 -0.55634 -0.00119 -0.03310 -0.09558 -0.12779 -0.68413 D5 -0.18926 0.00180 -0.01234 -0.03031 -0.04309 -0.23235 D6 -2.98215 0.00205 0.01507 -0.01438 -0.00013 -2.98228 D7 -3.04501 0.00164 0.00339 0.05119 0.05540 -2.98961 D8 0.44527 0.00189 0.03080 0.06712 0.09836 0.54364 D9 -2.13871 -0.01502 -0.00126 -0.11623 -0.11249 -2.25120 D10 1.46198 -0.00544 0.03415 -0.07393 -0.03930 1.42268 D11 0.67000 0.02032 -0.01488 0.06396 0.05137 0.72137 D12 -0.20300 0.00319 -0.01337 -0.00261 -0.01603 -0.21903 D13 -3.01928 0.00889 0.00990 0.11006 0.11864 -2.90063 D14 -3.02712 -0.00078 0.00249 0.00332 0.00712 -3.01999 D15 0.43979 0.00492 0.02576 0.11598 0.14180 0.58159 D16 0.17520 0.01435 0.01842 0.16437 0.17862 0.35382 D17 2.88059 -0.00143 -0.02379 -0.03344 -0.05435 2.82625 D18 3.00097 0.01918 0.00264 0.16177 0.15897 -3.12325 D19 -0.57682 0.00340 -0.03957 -0.03605 -0.07400 -0.65082 D20 -2.16609 -0.00581 -0.02356 0.00756 -0.00833 -2.17442 D21 1.39881 0.00812 0.01749 0.19275 0.20759 1.60641 Item Value Threshold Converged? Maximum Force 0.022809 0.000450 NO RMS Force 0.006769 0.000300 NO Maximum Displacement 0.520398 0.001800 NO RMS Displacement 0.133454 0.001200 NO Predicted change in Energy=-1.173002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429758 -2.241956 -2.770629 2 1 0 0.287952 -3.267275 -3.059495 3 6 0 1.730963 -1.842627 -2.352924 4 1 0 2.566745 -2.479043 -2.544700 5 1 0 1.959811 -0.789460 -2.337655 6 6 0 -0.642488 -1.511072 -2.389813 7 1 0 -1.645541 -1.855364 -2.567573 8 1 0 -0.549989 -0.453242 -2.238819 9 6 0 0.734055 -1.196696 -0.049719 10 1 0 1.079236 -0.183912 0.052543 11 6 0 -0.591439 -1.438481 -0.172555 12 1 0 -1.314240 -0.669538 0.028479 13 1 0 -0.957354 -2.440189 -0.051127 14 6 0 1.676887 -2.185602 -0.464701 15 1 0 2.748594 -2.030959 -0.364564 16 1 0 1.408353 -3.215555 -0.274736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074631 0.000000 3 C 1.423755 2.147358 0.000000 4 H 2.161936 2.465608 1.067864 0.000000 5 H 2.153665 3.075018 1.077852 1.807188 0.000000 6 C 1.352377 2.097246 2.396781 3.355612 2.701000 7 H 2.120743 2.444151 3.383344 4.258269 3.766640 8 H 2.107659 3.048679 2.673230 3.729808 2.534148 9 C 2.930617 3.680361 2.591487 3.350835 2.627350 10 H 3.553543 4.451746 2.993719 3.771734 2.618233 11 C 2.904893 3.528773 3.211058 4.084601 3.408484 12 H 3.653633 4.341756 4.039862 4.995759 4.041334 13 H 3.059260 3.359336 3.589206 4.317256 4.057458 14 C 2.622177 3.135621 1.919880 2.281305 2.353129 15 H 3.348234 3.853037 2.241565 2.233124 2.461014 16 H 2.852197 3.002142 2.511548 2.652746 3.231978 6 7 8 9 10 6 C 0.000000 7 H 1.075291 0.000000 8 H 1.072549 1.809492 0.000000 9 C 2.733083 3.526458 2.644552 0.000000 10 H 3.269677 4.133179 2.824403 1.074867 0.000000 11 C 2.219033 2.649723 2.289512 1.352953 2.101373 12 H 2.647181 2.873226 2.402395 2.116489 2.442364 13 H 2.536109 2.673596 2.983270 2.099319 3.041255 14 C 3.088778 3.945840 3.332799 1.427963 2.152090 15 H 3.983887 4.918587 4.108854 2.203064 2.524345 16 H 3.403640 4.053824 3.914474 2.140351 3.066967 11 12 13 14 15 11 C 0.000000 12 H 1.074305 0.000000 13 H 1.073339 1.808013 0.000000 14 C 2.406001 3.389472 2.678635 0.000000 15 H 3.397605 4.302857 3.741626 1.087427 0.000000 16 H 2.677237 3.739874 2.499553 1.081203 1.790972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430574 0.395807 -0.241265 2 1 0 1.916270 0.440790 -1.198819 3 6 0 1.214535 -0.887999 0.335142 4 1 0 1.722597 -1.738857 -0.062662 5 1 0 1.000194 -0.942802 1.390045 6 6 0 0.671061 1.439865 0.161236 7 1 0 0.709350 2.387412 -0.345657 8 1 0 0.298113 1.481818 1.165980 9 6 0 -1.332881 -0.413114 0.304154 10 1 0 -1.595715 -0.607289 1.328143 11 6 0 -1.438824 0.844739 -0.182740 12 1 0 -1.963071 1.606488 0.364100 13 1 0 -1.395188 1.004183 -1.243273 14 6 0 -0.507455 -1.366068 -0.366388 15 1 0 -0.412951 -2.389788 -0.012039 16 1 0 -0.501658 -1.321330 -1.446650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6632031 3.8762586 2.4427193 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0340049889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977228 -0.003397 -0.005687 -0.212090 Ang= -24.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724508. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616177741 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011337490 -0.003194038 0.010489509 2 1 0.000520687 -0.000502564 -0.000523335 3 6 -0.001299279 -0.013296506 0.041555005 4 1 0.004239352 -0.000117210 -0.016150881 5 1 0.001223083 -0.002774306 -0.003125391 6 6 -0.004964650 0.010751055 -0.029653687 7 1 0.000669259 -0.000721197 0.001067481 8 1 -0.001525494 -0.001278627 -0.006027204 9 6 -0.002940275 -0.001181205 0.004560260 10 1 0.000361081 0.000717115 -0.000970566 11 6 0.008189032 -0.005389852 0.032239794 12 1 0.000188803 0.001089953 -0.003049910 13 1 -0.001235339 -0.000830782 -0.007909914 14 6 0.018559953 0.010737173 -0.028743304 15 1 -0.009198772 0.003966928 0.016426764 16 1 -0.001449950 0.002024062 -0.010184622 ------------------------------------------------------------------- Cartesian Forces: Max 0.041555005 RMS 0.011658278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036942337 RMS 0.010526547 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.90D-03 DEPred=-1.17D-02 R= 4.18D-01 Trust test= 4.18D-01 RLast= 6.16D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.01342 0.02001 0.02251 0.02323 Eigenvalues --- 0.02427 0.02577 0.02612 0.02811 0.03617 Eigenvalues --- 0.04011 0.09982 0.12986 0.15104 0.15297 Eigenvalues --- 0.15476 0.15803 0.15967 0.15996 0.16000 Eigenvalues --- 0.16427 0.17311 0.21055 0.22048 0.32557 Eigenvalues --- 0.36223 0.36517 0.36524 0.36717 0.36739 Eigenvalues --- 0.36954 0.36967 0.37051 0.37158 0.42883 Eigenvalues --- 0.45642 0.45959 0.47490 0.83186 1.08128 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.52863139D-02 EMin= 5.76592666D-03 Quartic linear search produced a step of -0.31022. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.18431435 RMS(Int)= 0.01429755 Iteration 2 RMS(Cart)= 0.02730335 RMS(Int)= 0.00200947 Iteration 3 RMS(Cart)= 0.00056256 RMS(Int)= 0.00199956 Iteration 4 RMS(Cart)= 0.00001687 RMS(Int)= 0.00199956 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00199956 Iteration 1 RMS(Cart)= 0.00090197 RMS(Int)= 0.00041804 Iteration 2 RMS(Cart)= 0.00027981 RMS(Int)= 0.00046261 Iteration 3 RMS(Cart)= 0.00009514 RMS(Int)= 0.00049528 Iteration 4 RMS(Cart)= 0.00003244 RMS(Int)= 0.00050800 Iteration 5 RMS(Cart)= 0.00001106 RMS(Int)= 0.00051250 Iteration 6 RMS(Cart)= 0.00000377 RMS(Int)= 0.00051406 Iteration 7 RMS(Cart)= 0.00000129 RMS(Int)= 0.00051459 Iteration 8 RMS(Cart)= 0.00000044 RMS(Int)= 0.00051477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03076 0.00055 0.00055 -0.00338 -0.00283 2.02793 R2 2.69051 0.01499 -0.00463 0.03783 0.03243 2.72294 R3 2.55562 0.00483 0.00322 -0.03041 -0.02695 2.52867 R4 2.01797 0.01070 0.00146 0.01114 0.01227 2.03025 R5 2.03685 -0.00250 -0.00190 0.00168 -0.00022 2.03662 R6 3.62805 -0.01802 0.00000 0.00000 0.00000 3.62805 R7 4.21999 0.00383 -0.11703 0.35894 0.24597 4.46596 R8 2.03201 -0.00057 -0.00058 0.00013 -0.00045 2.03155 R9 2.02682 -0.00224 -0.00236 0.00615 0.00379 2.03061 R10 4.19337 0.01865 0.00000 0.00000 0.00000 4.19337 R11 2.03120 0.00070 -0.00030 0.00160 0.00130 2.03250 R12 2.55671 -0.00579 0.00675 -0.06487 -0.05754 2.49917 R13 2.69846 -0.00521 -0.00318 -0.00390 -0.00775 2.69071 R14 2.03014 0.00008 -0.00019 -0.00024 -0.00043 2.02971 R15 2.02832 0.00030 -0.00164 0.00136 -0.00028 2.02803 R16 2.05494 -0.01953 0.00227 -0.08090 -0.07920 1.97574 R17 2.04318 -0.00336 -0.00270 -0.00080 -0.00350 2.03968 A1 2.05677 -0.00839 0.00603 -0.02376 -0.01632 2.04045 A2 2.07912 -0.00084 0.00317 -0.00727 -0.00331 2.07581 A3 2.08337 0.01310 -0.00038 0.02413 0.02218 2.10554 A4 2.08916 0.00380 0.01980 -0.01675 0.00630 2.09545 A5 2.06264 -0.00200 -0.00312 -0.01200 -0.01551 2.04713 A6 2.00280 -0.00972 -0.00522 -0.02071 -0.02719 1.97561 A7 1.33751 0.02266 0.04086 -0.07502 -0.03756 1.29995 A8 2.11765 -0.00092 -0.00400 0.00847 0.00447 2.12213 A9 2.09936 -0.00026 0.00542 -0.01622 -0.01078 2.08858 A10 2.00370 -0.00016 0.00259 -0.00322 -0.00061 2.00309 A11 2.08477 0.00437 -0.00107 0.02464 0.02378 2.10855 A12 2.05798 0.00492 0.00442 0.00523 0.01060 2.06859 A13 2.09061 -0.00965 -0.00149 -0.03956 -0.04311 2.04750 A14 2.11093 -0.00042 0.00100 -0.00335 -0.00156 2.10937 A15 2.08347 0.00441 0.00861 -0.00954 -0.00014 2.08332 A16 2.00144 -0.00009 0.00412 -0.00199 0.00299 2.00443 A17 2.12407 0.00559 0.03097 -0.05972 -0.02127 2.10279 A18 2.03159 -0.00643 -0.00229 0.01931 0.01964 2.05123 A19 1.94343 0.00169 0.00564 -0.01380 -0.00633 1.93710 A20 1.37077 -0.03694 0.02224 -0.14935 -0.13103 1.23975 D1 0.24553 0.01604 -0.01332 0.08962 0.07327 0.31880 D2 2.83692 -0.00253 0.00993 -0.01367 -0.00201 2.83491 D3 3.00766 0.02678 0.01640 0.06827 0.07965 3.08732 D4 -0.68413 0.00821 0.03964 -0.03503 0.00437 -0.67976 D5 -0.23235 0.00578 0.01337 0.00402 0.01658 -0.21577 D6 -2.98228 0.00982 0.00004 0.03775 0.03697 -2.94531 D7 -2.98961 -0.00351 -0.01719 0.02912 0.01274 -2.97687 D8 0.54364 0.00053 -0.03051 0.06284 0.03314 0.57678 D9 -2.25120 -0.00670 0.03490 -0.03111 0.01009 -2.24112 D10 1.42268 0.00913 0.01219 0.06624 0.07952 1.50220 D11 0.72137 0.01001 -0.01594 0.13006 0.11158 0.83295 D12 -0.21903 0.00272 0.00497 0.00284 0.00676 -0.21227 D13 -2.90063 -0.00696 -0.03681 0.04033 0.00278 -2.89785 D14 -3.01999 0.00295 -0.00221 0.03379 0.03232 -2.98767 D15 0.58159 -0.00674 -0.04399 0.07128 0.02835 0.60994 D16 0.35382 -0.00139 -0.05541 0.08424 0.02613 0.37996 D17 2.82625 0.00033 0.01686 -0.00602 0.01188 2.83812 D18 -3.12325 -0.00166 -0.04932 0.05768 0.00403 -3.11921 D19 -0.65082 0.00006 0.02296 -0.03258 -0.01022 -0.66105 D20 -2.17442 -0.02195 0.00258 -0.18547 -0.17833 -2.35274 D21 1.60641 -0.02071 -0.06440 -0.11177 -0.17436 1.43205 Item Value Threshold Converged? Maximum Force 0.034409 0.000450 NO RMS Force 0.009939 0.000300 NO Maximum Displacement 0.558025 0.001800 NO RMS Displacement 0.204038 0.001200 NO Predicted change in Energy=-1.606159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345311 -2.219580 -2.668350 2 1 0 0.105728 -3.261228 -2.764201 3 6 0 1.710785 -1.891499 -2.345732 4 1 0 2.488766 -2.616760 -2.497357 5 1 0 2.032411 -0.879362 -2.529168 6 6 0 -0.640841 -1.348037 -2.426537 7 1 0 -1.674757 -1.627509 -2.519536 8 1 0 -0.450476 -0.293588 -2.507549 9 6 0 0.709556 -1.220386 0.002569 10 1 0 0.960492 -0.189650 0.179860 11 6 0 -0.541975 -1.583874 -0.222287 12 1 0 -1.353770 -0.903616 -0.043739 13 1 0 -0.805224 -2.623081 -0.172443 14 6 0 1.735661 -2.103883 -0.437797 15 1 0 2.741565 -1.875084 -0.267754 16 1 0 1.558071 -3.163834 -0.337967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073135 0.000000 3 C 1.440916 2.151158 0.000000 4 H 2.186639 2.483026 1.074360 0.000000 5 H 2.159135 3.072562 1.077735 1.796615 0.000000 6 C 1.338117 2.081270 2.414958 3.377738 2.715965 7 H 2.110301 2.428791 3.400264 4.279490 3.781919 8 H 2.090115 3.030201 2.692685 3.746516 2.551143 9 C 2.874869 3.490653 2.639577 3.371214 2.876793 10 H 3.551248 4.339667 3.136533 3.923516 2.993918 11 C 2.678549 3.113577 3.111041 3.927874 3.527818 12 H 3.392230 3.884506 3.958103 4.870338 4.200496 13 H 2.777787 2.820333 3.404218 4.031828 4.080059 14 C 2.630936 3.067292 1.919880 2.252110 2.441587 15 H 3.409336 3.886037 2.319648 2.363286 2.570672 16 H 2.791610 2.829381 2.381864 2.414218 3.200808 6 7 8 9 10 6 C 0.000000 7 H 1.075052 0.000000 8 H 1.074553 1.810622 0.000000 9 C 2.782161 3.494526 2.916388 0.000000 10 H 3.270998 4.037167 3.037072 1.075554 0.000000 11 C 2.219034 2.561728 2.625954 1.322503 2.088777 12 H 2.526559 2.599351 2.694148 2.088014 2.432191 13 H 2.594937 2.693715 3.317394 2.071893 3.027120 14 C 3.189694 4.023868 3.512867 1.423861 2.155615 15 H 4.047071 4.963437 4.207961 2.151921 2.492642 16 H 3.534750 4.191744 4.120638 2.147774 3.077501 11 12 13 14 15 11 C 0.000000 12 H 1.074077 0.000000 13 H 1.073189 1.809427 0.000000 14 C 2.346162 3.337740 2.606928 0.000000 15 H 3.296741 4.214938 3.626058 1.045518 0.000000 16 H 2.630560 3.697834 2.430016 1.079352 1.751133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351068 -0.305033 -0.323813 2 1 0 1.591850 -0.377711 -1.367058 3 6 0 0.597752 -1.391696 0.248827 4 1 0 0.552689 -2.339546 -0.254959 5 1 0 0.598379 -1.481436 1.322819 6 6 0 1.364625 0.898232 0.261446 7 1 0 1.793883 1.755882 -0.224259 8 1 0 1.305830 0.969637 1.332010 9 6 0 -1.366132 0.370162 0.328728 10 1 0 -1.686840 0.452593 1.352040 11 6 0 -0.738269 1.370100 -0.267029 12 1 0 -0.704967 2.345285 0.181913 13 1 0 -0.628420 1.361146 -1.334543 14 6 0 -1.203019 -0.929274 -0.230058 15 1 0 -1.692934 -1.752223 0.189280 16 1 0 -1.165624 -1.008572 -1.305843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6580674 3.9495539 2.4859886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1310090313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962847 0.005237 -0.016281 0.269506 Ang= 31.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618620742 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015167705 -0.008233676 -0.002622519 2 1 -0.000183643 -0.002240386 -0.000648163 3 6 -0.002740475 -0.011653217 0.037350080 4 1 -0.001718261 -0.001400939 -0.016419572 5 1 -0.000673711 -0.000173921 0.003505802 6 6 -0.008032726 0.003179671 -0.027458703 7 1 0.000908525 -0.001016360 -0.000926691 8 1 -0.000325492 0.000613924 0.011331622 9 6 0.023869490 0.007900641 0.001597555 10 1 0.000092492 -0.000380530 -0.000920834 11 6 -0.034866820 0.003651277 0.033326565 12 1 -0.001646910 -0.000381161 0.001416681 13 1 -0.002307944 -0.000059573 -0.011832329 14 6 -0.007480793 -0.000536654 -0.038948236 15 1 0.023243898 0.009071951 0.011823737 16 1 -0.003305332 0.001658952 -0.000574994 ------------------------------------------------------------------- Cartesian Forces: Max 0.038948236 RMS 0.013362937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070200552 RMS 0.016314028 Search for a local minimum. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.44D-03 DEPred=-1.61D-02 R= 1.52D-01 Trust test= 1.52D-01 RLast= 4.41D-01 DXMaxT set to 4.24D-01 ITU= 0 0 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01278 0.01436 0.01997 0.02265 0.02331 Eigenvalues --- 0.02465 0.02579 0.02640 0.02831 0.03388 Eigenvalues --- 0.03712 0.12239 0.13700 0.14914 0.15245 Eigenvalues --- 0.15385 0.15732 0.15970 0.15994 0.16000 Eigenvalues --- 0.16181 0.19467 0.20914 0.21647 0.31819 Eigenvalues --- 0.36461 0.36515 0.36536 0.36712 0.36741 Eigenvalues --- 0.36809 0.36962 0.36977 0.37128 0.43104 Eigenvalues --- 0.45961 0.46149 0.47938 1.07579 1.34361 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34880163D-02 EMin= 1.27788460D-02 Quartic linear search produced a step of -0.43825. Iteration 1 RMS(Cart)= 0.10878230 RMS(Int)= 0.00713631 Iteration 2 RMS(Cart)= 0.01003349 RMS(Int)= 0.00176301 Iteration 3 RMS(Cart)= 0.00007545 RMS(Int)= 0.00176223 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00176223 Iteration 1 RMS(Cart)= 0.00107034 RMS(Int)= 0.00036555 Iteration 2 RMS(Cart)= 0.00035051 RMS(Int)= 0.00040385 Iteration 3 RMS(Cart)= 0.00011538 RMS(Int)= 0.00043092 Iteration 4 RMS(Cart)= 0.00003795 RMS(Int)= 0.00044105 Iteration 5 RMS(Cart)= 0.00001248 RMS(Int)= 0.00044450 Iteration 6 RMS(Cart)= 0.00000410 RMS(Int)= 0.00044564 Iteration 7 RMS(Cart)= 0.00000135 RMS(Int)= 0.00044602 Iteration 8 RMS(Cart)= 0.00000044 RMS(Int)= 0.00044615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02793 0.00227 0.00124 0.00546 0.00670 2.03463 R2 2.72294 -0.00571 -0.01421 -0.00333 -0.01703 2.70591 R3 2.52867 0.00579 0.01181 0.03806 0.04961 2.57829 R4 2.03025 -0.01417 -0.00538 -0.00064 -0.00526 2.02499 R5 2.03662 -0.00096 0.00010 -0.00326 -0.00316 2.03346 R6 3.62805 -0.02921 0.00000 0.00000 0.00000 3.62805 R7 4.46596 0.01042 -0.10780 0.24601 0.13354 4.59951 R8 2.03155 -0.00053 0.00020 -0.00039 -0.00019 2.03136 R9 2.03061 -0.00031 -0.00166 -0.00152 -0.00318 2.02743 R10 4.19337 0.02027 0.00000 0.00000 0.00000 4.19337 R11 2.03250 -0.00049 -0.00057 0.00157 0.00100 2.03350 R12 2.49917 0.03565 0.02522 0.06640 0.09126 2.59042 R13 2.69071 0.02042 0.00340 0.01557 0.01946 2.71017 R14 2.02971 0.00124 0.00019 0.00254 0.00273 2.03244 R15 2.02803 0.00007 0.00012 0.00054 0.00067 2.02870 R16 1.97574 0.02397 0.03471 0.02747 0.06305 2.03880 R17 2.03968 -0.00114 0.00153 -0.00310 -0.00157 2.03811 A1 2.04045 -0.00125 0.00715 0.01318 0.01802 2.05846 A2 2.07581 -0.00561 0.00145 0.02575 0.02525 2.10106 A3 2.10554 0.00673 -0.00972 -0.00343 -0.01334 2.09221 A4 2.09545 -0.02986 -0.00276 0.05408 0.04802 2.14347 A5 2.04713 0.00945 0.00680 -0.04114 -0.03339 2.01374 A6 1.97561 0.01807 0.01191 -0.05144 -0.03820 1.93742 A7 1.29995 -0.01595 0.01646 -0.02997 -0.01480 1.28515 A8 2.12213 -0.00308 -0.00196 -0.00145 -0.00402 2.11811 A9 2.08858 0.00647 0.00473 0.01847 0.02259 2.11117 A10 2.00309 -0.00018 0.00027 0.00257 0.00220 2.00529 A11 2.10855 -0.01693 -0.01042 -0.01141 -0.02330 2.08525 A12 2.06859 -0.01333 -0.00465 0.00019 -0.00612 2.06247 A13 2.04750 0.03221 0.01889 0.03306 0.05246 2.09996 A14 2.10937 -0.00057 0.00069 0.01553 0.01083 2.12020 A15 2.08332 0.00727 0.00006 0.04946 0.04413 2.12746 A16 2.00443 -0.00269 -0.00131 0.00904 0.00216 2.00659 A17 2.10279 -0.03359 0.00932 0.05416 0.05951 2.16231 A18 2.05123 0.00722 -0.00861 -0.03609 -0.04478 2.00645 A19 1.93710 0.02017 0.00277 0.01223 0.01578 1.95288 A20 1.23975 0.02595 0.05742 -0.02918 0.02701 1.26676 D1 0.31880 -0.00787 -0.03211 0.08862 0.05843 0.37723 D2 2.83491 -0.00515 0.00088 0.00456 0.00448 2.83939 D3 3.08732 -0.00955 -0.03491 0.19775 0.16582 -3.03005 D4 -0.67976 -0.00683 -0.00192 0.11369 0.11187 -0.56789 D5 -0.21577 -0.00087 -0.00726 0.08279 0.07633 -0.13944 D6 -2.94531 -0.00998 -0.01620 0.02660 0.01103 -2.93428 D7 -2.97687 -0.00014 -0.00558 -0.02571 -0.03192 -3.00879 D8 0.57678 -0.00925 -0.01452 -0.08190 -0.09723 0.47955 D9 -2.24112 -0.01085 -0.00442 -0.06193 -0.06961 -2.31073 D10 1.50220 -0.01147 -0.03485 0.01744 -0.01764 1.48456 D11 0.83295 -0.07020 -0.04890 -0.14765 -0.19733 0.63563 D12 -0.21227 0.00083 -0.00296 0.06980 0.06781 -0.14447 D13 -2.89785 -0.00855 -0.00122 -0.11769 -0.11913 -3.01698 D14 -2.98767 -0.00260 -0.01417 0.00379 -0.01016 -2.99783 D15 0.60994 -0.01198 -0.01242 -0.18370 -0.19709 0.41284 D16 0.37996 -0.00488 -0.01145 -0.03862 -0.04818 0.33178 D17 2.83812 -0.00650 -0.00521 0.01216 0.00542 2.84354 D18 -3.11921 -0.00260 -0.00177 0.02311 0.02486 -3.09435 D19 -0.66105 -0.00423 0.00448 0.07390 0.07845 -0.58259 D20 -2.35274 -0.00918 0.07815 -0.02357 0.05238 -2.30036 D21 1.43205 -0.00471 0.07641 -0.05270 0.02239 1.45444 Item Value Threshold Converged? Maximum Force 0.069666 0.000450 NO RMS Force 0.015579 0.000300 NO Maximum Displacement 0.297000 0.001800 NO RMS Displacement 0.115016 0.001200 NO Predicted change in Energy=-1.218900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361637 -2.294601 -2.664537 2 1 0 0.159360 -3.332201 -2.868762 3 6 0 1.704713 -1.925593 -2.332372 4 1 0 2.553439 -2.524434 -2.595678 5 1 0 1.930147 -0.877109 -2.420505 6 6 0 -0.662378 -1.427716 -2.416717 7 1 0 -1.688242 -1.723056 -2.542801 8 1 0 -0.496385 -0.367906 -2.399356 9 6 0 0.748821 -1.193112 0.009956 10 1 0 1.031046 -0.182602 0.249069 11 6 0 -0.572191 -1.492655 -0.200468 12 1 0 -1.348863 -0.774752 -0.005174 13 1 0 -0.911087 -2.503084 -0.329608 14 6 0 1.774080 -2.098356 -0.421539 15 1 0 2.827327 -1.941006 -0.248610 16 1 0 1.509879 -3.142788 -0.370889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076679 0.000000 3 C 1.431906 2.157401 0.000000 4 H 2.204895 2.541393 1.071577 0.000000 5 H 2.128159 3.060082 1.076061 1.769988 0.000000 6 C 1.364372 2.122890 2.420355 3.402396 2.650353 7 H 2.131546 2.471687 3.405503 4.317044 3.717973 8 H 2.125718 3.072034 2.697352 3.740399 2.479474 9 C 2.918236 3.634581 2.633772 3.437789 2.720759 10 H 3.660294 4.516711 3.186798 3.986784 2.901267 11 C 2.754412 3.322483 3.149086 4.070769 3.401346 12 H 3.508271 4.124975 4.008069 5.000006 4.073845 13 H 2.667430 2.877602 3.344693 4.139864 3.884361 14 C 2.657922 3.180974 1.919881 2.348579 2.347695 15 H 3.470066 3.989820 2.366973 2.433954 2.579523 16 H 2.701611 2.845900 2.316666 2.533982 3.083967 6 7 8 9 10 6 C 0.000000 7 H 1.074951 0.000000 8 H 1.072872 1.810396 0.000000 9 C 2.816959 3.568849 2.834834 0.000000 10 H 3.394762 4.190712 3.062929 1.076084 0.000000 11 C 2.219033 2.604838 2.471015 1.370794 2.118652 12 H 2.590977 2.730204 2.573781 2.139049 2.465612 13 H 2.360994 2.471970 3.002469 2.141640 3.080809 14 C 3.219755 4.077779 3.472928 1.434159 2.161465 15 H 4.140313 5.069633 4.259978 2.224048 2.562478 16 H 3.441741 4.118352 3.979918 2.127320 3.062080 11 12 13 14 15 11 C 0.000000 12 H 1.075520 0.000000 13 H 1.073543 1.812191 0.000000 14 C 2.433256 3.417318 2.717053 0.000000 15 H 3.429294 4.342806 3.781300 1.078884 0.000000 16 H 2.662142 3.730114 2.504397 1.078520 1.787428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380297 -0.328623 -0.294600 2 1 0 1.775911 -0.479810 -1.284483 3 6 0 0.594542 -1.377982 0.281413 4 1 0 0.654669 -2.396001 -0.047671 5 1 0 0.464739 -1.324500 1.348277 6 6 0 1.353902 0.920012 0.254694 7 1 0 1.836022 1.752472 -0.224985 8 1 0 1.142255 1.060064 1.297117 9 6 0 -1.402446 0.339219 0.276741 10 1 0 -1.852414 0.418683 1.250995 11 6 0 -0.747367 1.420140 -0.253879 12 1 0 -0.782422 2.385615 0.218744 13 1 0 -0.382808 1.422843 -1.263624 14 6 0 -1.198759 -0.970825 -0.270166 15 1 0 -1.714910 -1.853434 0.074190 16 1 0 -1.022058 -0.997579 -1.333777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593245 3.9068214 2.4179249 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0773641619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.004957 0.019885 -0.004135 Ang= 2.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.624384843 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008353089 0.009656770 -0.004044253 2 1 -0.001922278 0.001106841 0.002394482 3 6 0.004412350 0.009890861 0.037626728 4 1 -0.003418852 -0.007436487 -0.008491893 5 1 0.000314612 0.001180122 -0.003317053 6 6 0.013181881 -0.010155444 -0.026041224 7 1 0.000851853 -0.001167027 -0.000579075 8 1 0.001044146 -0.001571325 0.002024244 9 6 -0.018347033 -0.003298165 0.001523489 10 1 -0.001345100 -0.000221656 -0.000866685 11 6 0.020414087 0.003176360 0.020663388 12 1 0.002051501 0.000076045 0.001898667 13 1 0.002619061 0.001864431 0.006307296 14 6 -0.008885077 -0.010310164 -0.043201512 15 1 -0.005306713 0.006983562 0.008108762 16 1 0.002688652 0.000225275 0.005994639 ------------------------------------------------------------------- Cartesian Forces: Max 0.043201512 RMS 0.011494106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025431066 RMS 0.007929740 Search for a local minimum. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.76D-03 DEPred=-1.22D-02 R= 4.73D-01 Trust test= 4.73D-01 RLast= 4.76D-01 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01298 0.01331 0.02060 0.02261 0.02288 Eigenvalues --- 0.02358 0.02440 0.02447 0.02578 0.03536 Eigenvalues --- 0.04772 0.12151 0.14263 0.15290 0.15400 Eigenvalues --- 0.15616 0.15872 0.15973 0.15997 0.16001 Eigenvalues --- 0.16616 0.20136 0.20905 0.21549 0.31791 Eigenvalues --- 0.35546 0.36517 0.36527 0.36722 0.36747 Eigenvalues --- 0.36833 0.36943 0.36973 0.36993 0.44521 Eigenvalues --- 0.46123 0.47375 0.51908 0.98114 1.15557 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.18877890D-03 EMin= 1.29841605D-02 Quartic linear search produced a step of -0.31406. Iteration 1 RMS(Cart)= 0.08871072 RMS(Int)= 0.01102854 Iteration 2 RMS(Cart)= 0.01468189 RMS(Int)= 0.00196368 Iteration 3 RMS(Cart)= 0.00035430 RMS(Int)= 0.00196139 Iteration 4 RMS(Cart)= 0.00000563 RMS(Int)= 0.00196139 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00196139 Iteration 1 RMS(Cart)= 0.00082575 RMS(Int)= 0.00028130 Iteration 2 RMS(Cart)= 0.00024271 RMS(Int)= 0.00030971 Iteration 3 RMS(Cart)= 0.00007406 RMS(Int)= 0.00032824 Iteration 4 RMS(Cart)= 0.00002263 RMS(Int)= 0.00033463 Iteration 5 RMS(Cart)= 0.00000692 RMS(Int)= 0.00033665 Iteration 6 RMS(Cart)= 0.00000211 RMS(Int)= 0.00033727 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00033746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03463 -0.00116 -0.00210 0.00077 -0.00133 2.03329 R2 2.70591 -0.00392 0.00535 0.00629 0.01114 2.71705 R3 2.57829 -0.02092 -0.01558 -0.02471 -0.03989 2.53840 R4 2.02499 0.00063 0.00165 -0.00263 -0.00176 2.02323 R5 2.03346 0.00149 0.00099 0.00245 0.00344 2.03690 R6 3.62805 -0.02016 0.00000 0.00000 0.00000 3.62805 R7 4.59951 -0.00379 -0.04194 0.32520 0.28642 4.88593 R8 2.03136 -0.00042 0.00006 -0.00042 -0.00036 2.03101 R9 2.02743 -0.00136 0.00100 -0.00340 -0.00241 2.02503 R10 4.19337 0.02307 0.00000 0.00000 0.00000 4.19337 R11 2.03350 -0.00075 -0.00031 -0.00124 -0.00156 2.03195 R12 2.59042 -0.02543 -0.02866 -0.01246 -0.04087 2.54955 R13 2.71017 0.00020 -0.00611 0.01931 0.01270 2.72286 R14 2.03244 -0.00109 -0.00086 0.00045 -0.00041 2.03203 R15 2.02870 -0.00334 -0.00021 -0.00360 -0.00381 2.02489 R16 2.03880 0.00410 -0.01980 0.02276 0.00234 2.04114 R17 2.03811 -0.00060 0.00049 -0.00056 -0.00007 2.03804 A1 2.05846 0.00333 -0.00566 0.00264 -0.00279 2.05567 A2 2.10106 -0.00135 -0.00793 -0.01575 -0.02363 2.07743 A3 2.09221 -0.00248 0.00419 0.00197 0.00422 2.09643 A4 2.14347 -0.00687 -0.01508 -0.07741 -0.09120 2.05227 A5 2.01374 0.00135 0.01049 -0.00620 0.00101 2.01476 A6 1.93742 0.00248 0.01200 0.00173 0.00942 1.94684 A7 1.28515 -0.02145 0.00465 -0.12136 -0.11772 1.16743 A8 2.11811 -0.00138 0.00126 -0.00892 -0.00747 2.11063 A9 2.11117 -0.00006 -0.00710 0.01522 0.00830 2.11947 A10 2.00529 0.00172 -0.00069 0.00298 0.00248 2.00777 A11 2.08525 -0.00141 0.00732 -0.02227 -0.01479 2.07046 A12 2.06247 -0.00094 0.00192 -0.00804 -0.00573 2.05674 A13 2.09996 0.00284 -0.01648 0.02100 0.00292 2.10288 A14 2.12020 -0.00159 -0.00340 -0.00927 -0.01201 2.10819 A15 2.12746 -0.00259 -0.01386 0.00822 -0.00498 2.12248 A16 2.00659 0.00259 -0.00068 -0.00404 -0.00402 2.00257 A17 2.16231 -0.01517 -0.01869 -0.09504 -0.11523 2.04708 A18 2.00645 0.00678 0.01407 -0.00309 0.00485 2.01130 A19 1.95288 0.00072 -0.00496 0.00866 -0.00353 1.94935 A20 1.26676 0.00820 -0.00848 -0.05621 -0.06548 1.20128 D1 0.37723 0.00206 -0.01835 0.04212 0.02141 0.39864 D2 2.83939 -0.00158 -0.00141 -0.08473 -0.08423 2.75517 D3 -3.03005 -0.00023 -0.05208 -0.00638 -0.06210 -3.09215 D4 -0.56789 -0.00387 -0.03514 -0.13323 -0.16774 -0.73563 D5 -0.13944 -0.00124 -0.02397 -0.03558 -0.05982 -0.19926 D6 -2.93428 -0.00255 -0.00346 -0.06823 -0.07191 -3.00619 D7 -3.00879 0.00039 0.01003 0.01122 0.02146 -2.98733 D8 0.47955 -0.00091 0.03053 -0.02144 0.00937 0.48892 D9 -2.31073 -0.00183 0.02186 -0.08844 -0.06266 -2.37339 D10 1.48456 0.00186 0.00554 0.03463 0.04004 1.52460 D11 0.63563 0.01497 0.06197 0.05383 0.11581 0.75144 D12 -0.14447 -0.00078 -0.02130 -0.02135 -0.04306 -0.18753 D13 -3.01698 0.00608 0.03741 0.00249 0.03969 -2.97729 D14 -2.99783 -0.00256 0.00319 0.01691 0.02032 -2.97751 D15 0.41284 0.00431 0.06190 0.04076 0.10307 0.51591 D16 0.33178 0.00948 0.01513 0.08955 0.10168 0.43346 D17 2.84354 -0.00291 -0.00170 -0.06053 -0.05977 2.78377 D18 -3.09435 0.01115 -0.00781 0.04938 0.03730 -3.05705 D19 -0.58259 -0.00124 -0.02464 -0.10070 -0.12415 -0.70674 D20 -2.30036 0.00002 -0.01645 -0.00719 -0.01856 -2.31893 D21 1.45444 0.00997 -0.00703 0.14117 0.13301 1.58745 Item Value Threshold Converged? Maximum Force 0.024825 0.000450 NO RMS Force 0.006536 0.000300 NO Maximum Displacement 0.266641 0.001800 NO RMS Displacement 0.089950 0.001200 NO Predicted change in Energy=-6.905727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388324 -2.254973 -2.734392 2 1 0 0.175057 -3.279141 -2.986015 3 6 0 1.734756 -1.925007 -2.352931 4 1 0 2.517369 -2.577077 -2.682481 5 1 0 2.007946 -0.888751 -2.468542 6 6 0 -0.626246 -1.441795 -2.397128 7 1 0 -1.647456 -1.740275 -2.549290 8 1 0 -0.477043 -0.389642 -2.259150 9 6 0 0.714374 -1.203302 -0.005502 10 1 0 0.994286 -0.176731 0.149376 11 6 0 -0.590635 -1.498363 -0.179101 12 1 0 -1.351014 -0.760725 0.005268 13 1 0 -0.941058 -2.510927 -0.188508 14 6 0 1.735727 -2.120649 -0.443045 15 1 0 2.759747 -1.870890 -0.207106 16 1 0 1.527168 -3.162724 -0.259442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 C 1.437800 2.160356 0.000000 4 H 2.153899 2.464032 1.070645 0.000000 5 H 2.135512 3.056342 1.077881 1.776437 0.000000 6 C 1.343264 2.089190 2.410348 3.354491 2.692568 7 H 2.107979 2.424951 3.392940 4.250147 3.754141 8 H 2.110491 3.050045 2.694105 3.732370 2.543251 9 C 2.942645 3.671979 2.659410 3.507744 2.799792 10 H 3.605883 4.486286 3.141067 4.012588 2.896200 11 C 2.839072 3.411191 3.211698 4.134033 3.516502 12 H 3.572647 4.197509 4.054458 5.048516 4.173576 13 H 2.883452 3.108362 3.491133 4.264388 4.065297 14 C 2.661542 3.200702 1.919880 2.415444 2.386276 15 H 3.486881 4.047978 2.378675 2.585523 2.577575 16 H 2.871647 3.045646 2.440846 2.682275 3.206591 6 7 8 9 10 6 C 0.000000 7 H 1.074762 0.000000 8 H 1.071599 1.810596 0.000000 9 C 2.752093 3.512469 2.675902 0.000000 10 H 3.272795 4.087330 2.830395 1.075261 0.000000 11 C 2.219034 2.606374 2.359824 1.349165 2.089637 12 H 2.600124 2.751937 2.455426 2.112302 2.421208 13 H 2.473894 2.581897 3.000453 2.117505 3.050933 14 C 3.139777 4.003358 3.345291 1.440878 2.163218 15 H 4.055276 4.992626 4.108746 2.160988 2.472672 16 H 3.488337 4.164733 3.963040 2.136459 3.060597 11 12 13 14 15 11 C 0.000000 12 H 1.075303 0.000000 13 H 1.071527 1.807987 0.000000 14 C 2.422574 3.402696 2.717036 0.000000 15 H 3.371145 4.263323 3.755789 1.080122 0.000000 16 H 2.694744 3.758138 2.553823 1.078484 1.786288 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439068 0.263417 -0.264167 2 1 0 1.884493 0.312842 -1.242366 3 6 0 1.129961 -1.036610 0.266540 4 1 0 1.668691 -1.873829 -0.127307 5 1 0 1.044488 -1.090233 1.339688 6 6 0 0.835008 1.355387 0.232896 7 1 0 0.946699 2.312969 -0.242155 8 1 0 0.487562 1.389523 1.246030 9 6 0 -1.407102 -0.239562 0.288543 10 1 0 -1.752510 -0.339667 1.301883 11 6 0 -1.303350 0.997501 -0.239810 12 1 0 -1.717442 1.849723 0.268642 13 1 0 -1.109223 1.148275 -1.282763 14 6 0 -0.682392 -1.343651 -0.287575 15 1 0 -0.864603 -2.324968 0.125317 16 1 0 -0.655309 -1.363522 -1.365536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6089021 3.8608357 2.4081197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1645244506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977699 -0.003805 -0.004134 -0.209934 Ang= -24.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628309851 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004215953 -0.004237855 0.008874294 2 1 0.000456947 0.000231820 -0.000616282 3 6 0.000371206 0.000110447 0.037484596 4 1 0.002789180 -0.004367074 -0.001998367 5 1 0.000478008 0.000071468 0.001775003 6 6 -0.005692673 0.006148738 -0.029140041 7 1 -0.000207113 0.000132015 -0.000009089 8 1 0.000041717 -0.000976858 -0.002934731 9 6 -0.007034004 -0.001176271 -0.005282915 10 1 0.001075995 0.000128615 0.000441973 11 6 0.005128556 -0.000483678 0.030349084 12 1 0.000466620 0.000041077 -0.000010624 13 1 0.001424084 -0.000728572 -0.003487533 14 6 0.007026667 0.004801641 -0.033155274 15 1 -0.002224905 0.000527506 0.002829698 16 1 0.000115667 -0.000223020 -0.005119792 ------------------------------------------------------------------- Cartesian Forces: Max 0.037484596 RMS 0.009934666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027237495 RMS 0.007377432 Search for a local minimum. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -3.93D-03 DEPred=-6.91D-03 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 7.1352D-01 1.5228D+00 Trust test= 5.68D-01 RLast= 5.08D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 0 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01379 0.01558 0.02094 0.02279 0.02281 Eigenvalues --- 0.02399 0.02562 0.02623 0.02708 0.03982 Eigenvalues --- 0.05584 0.12673 0.13932 0.14773 0.15078 Eigenvalues --- 0.15481 0.15876 0.15950 0.15995 0.16001 Eigenvalues --- 0.16622 0.20759 0.20992 0.23271 0.33952 Eigenvalues --- 0.34942 0.36522 0.36527 0.36719 0.36737 Eigenvalues --- 0.36890 0.36959 0.36970 0.37062 0.44571 Eigenvalues --- 0.46066 0.47865 0.52040 1.12552 1.15485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.84431518D-03 EMin= 1.37922550D-02 Quartic linear search produced a step of -0.25520. Iteration 1 RMS(Cart)= 0.05836606 RMS(Int)= 0.00128987 Iteration 2 RMS(Cart)= 0.00230054 RMS(Int)= 0.00038861 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00038860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038860 Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00001025 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00001199 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 -0.00017 0.00034 -0.00053 -0.00019 2.03310 R2 2.71705 0.00900 -0.00284 0.00887 0.00605 2.72310 R3 2.53840 0.00449 0.01018 -0.00953 0.00063 2.53903 R4 2.02323 0.01159 0.00045 0.00491 0.00538 2.02860 R5 2.03690 0.00000 -0.00088 0.00184 0.00096 2.03786 R6 3.62805 -0.02724 0.00000 0.00000 0.00000 3.62805 R7 4.88593 -0.00725 -0.07309 0.15382 0.08066 4.96658 R8 2.03101 0.00016 0.00009 0.00021 0.00030 2.03130 R9 2.02503 -0.00133 0.00061 -0.00218 -0.00156 2.02347 R10 4.19337 0.02198 0.00000 0.00000 0.00000 4.19337 R11 2.03195 0.00047 0.00040 0.00005 0.00044 2.03239 R12 2.54955 -0.00694 0.01043 -0.01806 -0.00764 2.54191 R13 2.72286 -0.00155 -0.00324 0.00804 0.00482 2.72769 R14 2.03203 -0.00030 0.00010 -0.00051 -0.00041 2.03162 R15 2.02489 0.00025 0.00097 -0.00178 -0.00081 2.02409 R16 2.04114 -0.00506 -0.00060 0.00127 0.00069 2.04182 R17 2.03804 -0.00068 0.00002 -0.00063 -0.00061 2.03743 A1 2.05567 -0.00548 0.00071 0.00019 0.00093 2.05661 A2 2.07743 -0.00170 0.00603 -0.00254 0.00350 2.08093 A3 2.09643 0.00954 -0.00108 0.00706 0.00611 2.10254 A4 2.05227 -0.00671 0.02327 -0.02125 0.00245 2.05472 A5 2.01476 0.00204 -0.00026 0.00854 0.00901 2.02376 A6 1.94684 -0.00169 -0.00240 -0.00200 -0.00357 1.94327 A7 1.16743 0.01188 0.03004 -0.04282 -0.01252 1.15491 A8 2.11063 0.00053 0.00191 -0.00178 0.00013 2.11076 A9 2.11947 -0.00140 -0.00212 -0.00029 -0.00241 2.11706 A10 2.00777 0.00019 -0.00063 0.00122 0.00059 2.00836 A11 2.07046 0.00195 0.00377 -0.00105 0.00263 2.07308 A12 2.05674 0.00030 0.00146 -0.00268 -0.00134 2.05540 A13 2.10288 -0.00148 -0.00075 0.01069 0.00993 2.11281 A14 2.10819 0.00047 0.00306 -0.00160 0.00168 2.10987 A15 2.12248 -0.00096 0.00127 -0.00418 -0.00269 2.11979 A16 2.00257 0.00126 0.00103 0.00393 0.00518 2.00776 A17 2.04708 0.00047 0.02941 -0.02317 0.00727 2.05435 A18 2.01130 -0.00134 -0.00124 0.00837 0.00859 2.01988 A19 1.94935 0.00062 0.00090 0.00175 0.00417 1.95352 A20 1.20128 -0.02437 0.01671 -0.05377 -0.03681 1.16447 D1 0.39864 0.00735 -0.00546 0.01269 0.00746 0.40610 D2 2.75517 -0.00098 0.02149 -0.00563 0.01559 2.77076 D3 -3.09215 0.01431 0.01585 0.02694 0.04316 -3.04899 D4 -0.73563 0.00598 0.04281 0.00861 0.05129 -0.68434 D5 -0.19926 0.00310 0.01527 0.00023 0.01548 -0.18378 D6 -3.00619 0.00551 0.01835 0.00306 0.02139 -2.98480 D7 -2.98733 -0.00325 -0.00548 -0.01476 -0.02021 -3.00755 D8 0.48892 -0.00083 -0.00239 -0.01193 -0.01430 0.47462 D9 -2.37339 -0.00468 0.01599 -0.03322 -0.01759 -2.39098 D10 1.52460 0.00163 -0.01022 -0.02050 -0.03057 1.49403 D11 0.75144 0.00785 -0.02955 0.05684 0.02741 0.77885 D12 -0.18753 0.00114 0.01099 -0.02260 -0.01161 -0.19914 D13 -2.97729 -0.00173 -0.01013 -0.01708 -0.02715 -3.00444 D14 -2.97751 -0.00140 -0.00519 -0.04427 -0.04952 -3.02703 D15 0.51591 -0.00427 -0.02630 -0.03874 -0.06505 0.45086 D16 0.43346 -0.00055 -0.02595 -0.01793 -0.04352 0.38994 D17 2.78377 -0.00058 0.01525 -0.03227 -0.01734 2.76643 D18 -3.05705 0.00230 -0.00952 0.00386 -0.00524 -3.06229 D19 -0.70674 0.00227 0.03168 -0.01049 0.02094 -0.68580 D20 -2.31893 -0.00970 0.00474 -0.02388 -0.01982 -2.33875 D21 1.58745 -0.00882 -0.03394 -0.01339 -0.04689 1.54056 Item Value Threshold Converged? Maximum Force 0.019649 0.000450 NO RMS Force 0.005151 0.000300 NO Maximum Displacement 0.139723 0.001800 NO RMS Displacement 0.059987 0.001200 NO Predicted change in Energy=-1.455976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359192 -2.256511 -2.698822 2 1 0 0.116265 -3.280956 -2.920176 3 6 0 1.721627 -1.949707 -2.343673 4 1 0 2.487768 -2.626258 -2.671833 5 1 0 2.023274 -0.922517 -2.473340 6 6 0 -0.630685 -1.395268 -2.409587 7 1 0 -1.660144 -1.666337 -2.558538 8 1 0 -0.446097 -0.343991 -2.324177 9 6 0 0.706873 -1.207179 -0.012765 10 1 0 0.959200 -0.178174 0.172088 11 6 0 -0.584986 -1.534431 -0.195394 12 1 0 -1.368374 -0.830063 0.019041 13 1 0 -0.899144 -2.556481 -0.258437 14 6 0 1.765989 -2.094789 -0.429795 15 1 0 2.781148 -1.813126 -0.189859 16 1 0 1.589396 -3.145186 -0.262722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075872 0.000000 3 C 1.441002 2.163739 0.000000 4 H 2.160620 2.472717 1.073492 0.000000 5 H 2.144656 3.065710 1.078389 1.777045 0.000000 6 C 1.343596 2.091519 2.417667 3.362864 2.696489 7 H 2.108484 2.427634 3.400417 4.259044 3.758736 8 H 2.108692 3.049136 2.697727 3.733253 2.540617 9 C 2.904630 3.619725 2.648434 3.500859 2.805062 10 H 3.594665 4.460930 3.169965 4.051855 2.946963 11 C 2.771286 3.311577 3.179311 4.094711 3.516604 12 H 3.522217 4.104879 4.047730 5.033582 4.209963 13 H 2.762041 2.939519 3.403648 4.159389 4.014494 14 C 2.674642 3.214122 1.919881 2.414572 2.369915 15 H 3.515303 4.087880 2.404195 2.628204 2.565511 16 H 2.870144 3.041482 2.403541 2.623009 3.164702 6 7 8 9 10 6 C 0.000000 7 H 1.074919 0.000000 8 H 1.070772 1.810369 0.000000 9 C 2.751217 3.506359 2.723427 0.000000 10 H 3.267124 4.065945 2.869441 1.075496 0.000000 11 C 2.219033 2.599580 2.442981 1.345120 2.087819 12 H 2.600361 2.725509 2.564670 2.109473 2.421979 13 H 2.459255 2.581074 3.060661 2.111933 3.048793 14 C 3.186369 4.056292 3.398132 1.443431 2.164853 15 H 4.091748 5.035600 4.138694 2.168214 2.474585 16 H 3.549648 4.244676 4.029829 2.144108 3.064208 11 12 13 14 15 11 C 0.000000 12 H 1.075087 0.000000 13 H 1.071101 1.810439 0.000000 14 C 2.428174 3.409577 2.710250 0.000000 15 H 3.377657 4.269495 3.755240 1.080487 0.000000 16 H 2.706844 3.766641 2.557229 1.078161 1.788845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431970 0.002077 -0.284781 2 1 0 1.847244 -0.011721 -1.277181 3 6 0 0.904435 -1.231491 0.241054 4 1 0 1.271060 -2.149836 -0.176814 5 1 0 0.827519 -1.292113 1.314987 6 6 0 1.092661 1.178685 0.268132 7 1 0 1.380886 2.107774 -0.189222 8 1 0 0.811545 1.248403 1.298988 9 6 0 -1.414704 0.046521 0.290846 10 1 0 -1.795832 0.050376 1.296539 11 6 0 -1.059433 1.215650 -0.271530 12 1 0 -1.317679 2.151374 0.190575 13 1 0 -0.793222 1.279719 -1.307041 14 6 0 -0.951967 -1.210032 -0.248082 15 1 0 -1.329918 -2.118094 0.199163 16 1 0 -0.919383 -1.274341 -1.323830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5681038 3.9083478 2.4203630 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3127623490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995188 0.002543 -0.001861 0.097932 Ang= 11.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629788524 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220645 -0.000930268 0.002497265 2 1 0.000419032 0.000137511 0.000112417 3 6 0.002845917 0.001312764 0.036784472 4 1 0.000715615 -0.003493636 -0.001410072 5 1 -0.000887622 -0.000180825 -0.000559659 6 6 -0.003139543 0.001135646 -0.028627791 7 1 -0.000033622 -0.000037400 0.000171860 8 1 0.000301935 -0.000123869 0.001139379 9 6 -0.000527662 -0.000854771 0.000788374 10 1 0.000817388 -0.000045148 0.000427648 11 6 0.002119587 -0.000222502 0.028136412 12 1 0.000293805 0.000213560 -0.000900877 13 1 0.000601009 -0.000206696 -0.001239019 14 6 -0.000827891 0.002118736 -0.037134416 15 1 -0.002928091 0.000879729 0.001171119 16 1 0.000009498 0.000297170 -0.001357113 ------------------------------------------------------------------- Cartesian Forces: Max 0.037134416 RMS 0.009592321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025692481 RMS 0.005647448 Search for a local minimum. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.48D-03 DEPred=-1.46D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.2000D+00 5.1544D-01 Trust test= 1.02D+00 RLast= 1.72D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 0 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01468 0.01646 0.02130 0.02182 0.02278 Eigenvalues --- 0.02344 0.02524 0.02661 0.02872 0.03908 Eigenvalues --- 0.05645 0.12767 0.12878 0.14761 0.15151 Eigenvalues --- 0.15565 0.15764 0.15950 0.15996 0.16002 Eigenvalues --- 0.16629 0.18770 0.20993 0.22849 0.33900 Eigenvalues --- 0.34790 0.36516 0.36527 0.36719 0.36762 Eigenvalues --- 0.36886 0.36947 0.36972 0.36975 0.44593 Eigenvalues --- 0.46339 0.47428 0.51851 1.06876 1.32497 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00733117D-03 EMin= 1.46798448D-02 Quartic linear search produced a step of 0.01464. Iteration 1 RMS(Cart)= 0.04965813 RMS(Int)= 0.00113354 Iteration 2 RMS(Cart)= 0.00136106 RMS(Int)= 0.00023778 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00023778 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023778 Iteration 1 RMS(Cart)= 0.00012303 RMS(Int)= 0.00004307 Iteration 2 RMS(Cart)= 0.00003557 RMS(Int)= 0.00004743 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00005030 Iteration 4 RMS(Cart)= 0.00000336 RMS(Int)= 0.00005130 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00005161 Iteration 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.00005171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00025 0.00000 -0.00101 -0.00101 2.03209 R2 2.72310 0.00228 0.00009 0.00738 0.00739 2.73049 R3 2.53903 0.00058 0.00001 -0.00855 -0.00850 2.53053 R4 2.02860 0.00421 0.00008 0.00758 0.00754 2.03615 R5 2.03786 -0.00035 0.00001 -0.00201 -0.00200 2.03586 R6 3.62805 -0.02569 0.00000 0.00000 0.00000 3.62805 R7 4.96658 -0.00684 0.00118 0.03728 0.03891 5.00549 R8 2.03130 0.00002 0.00000 -0.00034 -0.00034 2.03097 R9 2.02347 0.00002 -0.00002 -0.00187 -0.00190 2.02157 R10 4.19337 0.02332 0.00000 0.00000 0.00000 4.19337 R11 2.03239 0.00022 0.00001 0.00065 0.00065 2.03305 R12 2.54191 -0.00311 -0.00011 -0.01993 -0.01999 2.52192 R13 2.72769 -0.00072 0.00007 -0.00036 -0.00037 2.72732 R14 2.03162 -0.00025 -0.00001 -0.00108 -0.00108 2.03054 R15 2.02409 0.00009 -0.00001 -0.00322 -0.00323 2.02086 R16 2.04182 -0.00067 0.00001 -0.01808 -0.01818 2.02364 R17 2.03743 -0.00050 -0.00001 -0.00510 -0.00511 2.03232 A1 2.05661 -0.00318 0.00001 0.00027 0.00016 2.05677 A2 2.08093 -0.00215 0.00005 0.00050 0.00039 2.08132 A3 2.10254 0.00602 0.00009 0.00959 0.00924 2.11178 A4 2.05472 -0.01054 0.00004 0.00266 0.00327 2.05799 A5 2.02376 0.00220 0.00013 -0.00947 -0.00946 2.01430 A6 1.94327 0.00380 -0.00005 -0.01045 -0.01074 1.93253 A7 1.15491 -0.00226 -0.00018 0.00000 -0.00055 1.15436 A8 2.11076 0.00020 0.00000 0.00095 0.00060 2.11136 A9 2.11706 -0.00003 -0.00004 0.00634 0.00595 2.12301 A10 2.00836 0.00014 0.00001 0.00691 0.00656 2.01492 A11 2.07308 -0.00016 0.00004 0.01004 0.01007 2.08315 A12 2.05540 -0.00173 -0.00002 0.00048 0.00048 2.05589 A13 2.11281 0.00222 0.00015 -0.00434 -0.00450 2.10831 A14 2.10987 0.00034 0.00002 0.00077 0.00053 2.11041 A15 2.11979 -0.00043 -0.00004 0.00276 0.00246 2.12225 A16 2.00776 0.00056 0.00008 0.00870 0.00850 2.01625 A17 2.05435 -0.01162 0.00011 -0.02338 -0.02272 2.03162 A18 2.01988 0.00222 0.00013 0.00202 0.00199 2.02187 A19 1.95352 0.00478 0.00006 0.00399 0.00377 1.95729 A20 1.16447 -0.00502 -0.00054 -0.00788 -0.00877 1.15570 D1 0.40610 0.00213 0.00011 0.00991 0.00968 0.41579 D2 2.77076 -0.00175 0.00023 -0.01604 -0.01564 2.75512 D3 -3.04899 0.00413 0.00063 0.04653 0.04669 -3.00231 D4 -0.68434 0.00025 0.00075 0.02058 0.02136 -0.66298 D5 -0.18378 0.00107 0.00023 0.03117 0.03137 -0.15241 D6 -2.98480 -0.00007 0.00031 -0.02001 -0.01980 -3.00460 D7 -3.00755 -0.00080 -0.00030 -0.00595 -0.00613 -3.01368 D8 0.47462 -0.00194 -0.00021 -0.05712 -0.05731 0.41731 D9 -2.39098 -0.00217 -0.00026 0.05922 0.05954 -2.33144 D10 1.49403 0.00184 -0.00045 0.08396 0.08359 1.57761 D11 0.77885 -0.00760 0.00040 -0.03260 -0.03229 0.74655 D12 -0.19914 0.00117 -0.00017 0.04373 0.04355 -0.15559 D13 -3.00444 -0.00062 -0.00040 -0.00150 -0.00198 -3.00641 D14 -3.02703 0.00031 -0.00072 0.02109 0.02044 -3.00658 D15 0.45086 -0.00148 -0.00095 -0.02414 -0.02508 0.42578 D16 0.38994 0.00153 -0.00064 0.00577 0.00482 0.39476 D17 2.76643 -0.00208 -0.00025 -0.01404 -0.01408 2.75235 D18 -3.06229 0.00265 -0.00008 0.02986 0.02926 -3.03303 D19 -0.68580 -0.00096 0.00031 0.01005 0.01036 -0.67544 D20 -2.33875 -0.00748 -0.00029 -0.00322 -0.00290 -2.34165 D21 1.54056 -0.00329 -0.00069 0.01611 0.01550 1.55605 Item Value Threshold Converged? Maximum Force 0.007013 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.110524 0.001800 NO RMS Displacement 0.050253 0.001200 NO Predicted change in Energy=-4.905290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365150 -2.268698 -2.672343 2 1 0 0.144817 -3.300733 -2.878998 3 6 0 1.729506 -1.922023 -2.346574 4 1 0 2.512460 -2.577158 -2.691177 5 1 0 1.995957 -0.890923 -2.509316 6 6 0 -0.641254 -1.423464 -2.415591 7 1 0 -1.664248 -1.724824 -2.548756 8 1 0 -0.480309 -0.369556 -2.327406 9 6 0 0.716733 -1.207897 -0.002668 10 1 0 0.998261 -0.195861 0.229621 11 6 0 -0.570507 -1.500231 -0.199015 12 1 0 -1.338612 -0.778293 0.009316 13 1 0 -0.905078 -2.509788 -0.310625 14 6 0 1.754391 -2.112409 -0.436319 15 1 0 2.755651 -1.859361 -0.153122 16 1 0 1.548383 -3.159754 -0.305016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075337 0.000000 3 C 1.444914 2.166924 0.000000 4 H 2.169434 2.482856 1.077484 0.000000 5 H 2.141114 3.061138 1.077333 1.772918 0.000000 6 C 1.339101 2.087293 2.423598 3.369402 2.692075 7 H 2.104645 2.421831 3.405486 4.265167 3.754204 8 H 2.107254 3.047431 2.700704 3.736643 2.537086 9 C 2.894144 3.602822 2.651335 3.511067 2.831991 10 H 3.621999 4.475725 3.186084 4.061335 2.996713 11 C 2.753787 3.306933 3.174898 4.107960 3.506492 12 H 3.509331 4.111645 4.033817 5.035805 4.180376 13 H 2.692455 2.885206 3.381063 4.165470 3.983838 14 C 2.637085 3.157456 1.919880 2.423850 2.418202 15 H 3.496930 4.040347 2.422422 2.648792 2.658319 16 H 2.792536 2.935176 2.394314 2.638679 3.194817 6 7 8 9 10 6 C 0.000000 7 H 1.074741 0.000000 8 H 1.069767 1.813135 0.000000 9 C 2.777193 3.524039 2.745930 0.000000 10 H 3.345470 4.140781 2.958838 1.075841 0.000000 11 C 2.219033 2.601537 2.411765 1.334541 2.084741 12 H 2.604367 2.746943 2.522700 2.099797 2.418416 13 H 2.383398 2.490329 2.971266 2.102386 3.044474 14 C 3.182967 4.037290 3.406997 1.443235 2.165263 15 H 4.104599 5.029182 4.173543 2.145746 2.449928 16 H 3.501962 4.173056 3.998856 2.143082 3.061557 11 12 13 14 15 11 C 0.000000 12 H 1.074515 0.000000 13 H 1.069392 1.813391 0.000000 14 C 2.415828 3.397811 2.691930 0.000000 15 H 3.345804 4.237697 3.721397 1.070866 0.000000 16 H 2.693501 3.755649 2.538101 1.075458 1.780895 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411797 -0.010635 -0.289921 2 1 0 1.819119 -0.049348 -1.284376 3 6 0 0.895755 -1.235796 0.276169 4 1 0 1.271582 -2.168178 -0.111629 5 1 0 0.845697 -1.262832 1.351999 6 6 0 1.110467 1.178108 0.247928 7 1 0 1.395968 2.093306 -0.237838 8 1 0 0.821160 1.272919 1.273459 9 6 0 -1.425233 0.045837 0.279417 10 1 0 -1.860186 0.021919 1.263123 11 6 0 -1.053212 1.216104 -0.243151 12 1 0 -1.308940 2.142010 0.238390 13 1 0 -0.731586 1.298875 -1.259667 14 6 0 -0.943288 -1.197029 -0.273702 15 1 0 -1.364955 -2.093976 0.131805 16 1 0 -0.865571 -1.234226 -1.345703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890532 3.9192521 2.4289130 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7454333388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000056 0.002058 0.002351 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724537. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629568664 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002032883 -0.000541862 -0.005442712 2 1 0.000453755 -0.000427777 0.000515439 3 6 0.001545369 -0.003989310 0.038586561 4 1 -0.002069796 -0.002923938 -0.000013271 5 1 -0.000557262 0.001143709 0.003200050 6 6 -0.002442966 0.001669656 -0.028240542 7 1 0.000005318 0.000309470 0.000083506 8 1 0.000326692 0.000594174 -0.000926299 9 6 0.005223956 0.001774817 0.001842281 10 1 0.000521884 -0.000271831 -0.000501855 11 6 -0.007827448 -0.001887935 0.028589613 12 1 -0.000726846 -0.000432102 0.000066695 13 1 -0.000373248 -0.000539103 0.002155136 14 6 -0.001058762 0.005859997 -0.040113272 15 1 0.005061383 0.001087228 0.001019750 16 1 -0.000114913 -0.001425193 -0.000821079 ------------------------------------------------------------------- Cartesian Forces: Max 0.040113272 RMS 0.010177431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027959108 RMS 0.006148015 Search for a local minimum. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 2.20D-04 DEPred=-4.91D-04 R=-4.48D-01 Trust test=-4.48D-01 RLast= 1.65D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 0 0 0 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01404 0.01687 0.02127 0.02259 0.02296 Eigenvalues --- 0.02463 0.02553 0.02601 0.03958 0.04355 Eigenvalues --- 0.05766 0.12677 0.13618 0.14748 0.15455 Eigenvalues --- 0.15553 0.15942 0.15988 0.16000 0.16417 Eigenvalues --- 0.17153 0.20003 0.21016 0.22831 0.33889 Eigenvalues --- 0.34491 0.36516 0.36527 0.36733 0.36761 Eigenvalues --- 0.36929 0.36964 0.36968 0.37006 0.44585 Eigenvalues --- 0.46414 0.47574 0.56599 1.10379 1.26511 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.48512923D-04 EMin= 1.40413791D-02 Quartic linear search produced a step of -0.58960. Iteration 1 RMS(Cart)= 0.04079959 RMS(Int)= 0.00087787 Iteration 2 RMS(Cart)= 0.00123272 RMS(Int)= 0.00015838 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00015838 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015838 Iteration 1 RMS(Cart)= 0.00008702 RMS(Int)= 0.00003731 Iteration 2 RMS(Cart)= 0.00002556 RMS(Int)= 0.00004109 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00004357 Iteration 4 RMS(Cart)= 0.00000241 RMS(Int)= 0.00004444 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00004471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03209 0.00022 0.00060 -0.00034 0.00026 2.03235 R2 2.73049 0.00002 -0.00436 0.00446 0.00004 2.73053 R3 2.53053 0.00171 0.00501 0.00348 0.00852 2.53906 R4 2.03615 0.00197 -0.00445 0.00805 0.00349 2.03964 R5 2.03586 0.00047 0.00118 0.00026 0.00144 2.03730 R6 3.62805 -0.02602 0.00000 0.00000 0.00000 3.62805 R7 5.00549 -0.00868 -0.02294 0.06508 0.04257 5.04806 R8 2.03097 -0.00010 0.00020 0.00014 0.00033 2.03130 R9 2.02157 0.00056 0.00112 0.00058 0.00170 2.02326 R10 4.19337 0.02796 0.00000 0.00000 0.00000 4.19337 R11 2.03305 -0.00023 -0.00038 0.00042 0.00004 2.03308 R12 2.52192 0.00946 0.01179 0.00205 0.01387 2.53579 R13 2.72732 0.00395 0.00022 0.00098 0.00114 2.72846 R14 2.03054 0.00024 0.00064 -0.00026 0.00038 2.03092 R15 2.02086 0.00040 0.00190 0.00027 0.00217 2.02303 R16 2.02364 0.00710 0.01072 -0.00116 0.00945 2.03309 R17 2.03232 0.00131 0.00301 0.00026 0.00327 2.03560 A1 2.05677 -0.00082 -0.00010 -0.00704 -0.00702 2.04975 A2 2.08132 0.00086 -0.00023 -0.00289 -0.00305 2.07827 A3 2.11178 0.00011 -0.00545 0.00898 0.00339 2.11517 A4 2.05799 -0.00847 -0.00193 -0.01625 -0.01767 2.04032 A5 2.01430 -0.00036 0.00558 0.00301 0.00863 2.02293 A6 1.93253 0.00425 0.00633 0.01501 0.02129 1.95382 A7 1.15436 -0.00670 0.00032 -0.01611 -0.01587 1.13849 A8 2.11136 0.00062 -0.00035 0.00363 0.00347 2.11484 A9 2.12301 -0.00081 -0.00351 0.00020 -0.00311 2.11990 A10 2.01492 0.00000 -0.00387 0.00203 -0.00163 2.01329 A11 2.08315 -0.00041 -0.00594 0.00547 -0.00045 2.08271 A12 2.05589 -0.00291 -0.00029 -0.00655 -0.00675 2.04914 A13 2.10831 0.00394 0.00265 -0.00047 0.00201 2.11032 A14 2.11041 0.00094 -0.00031 0.00428 0.00409 2.11450 A15 2.12225 -0.00074 -0.00145 -0.00371 -0.00503 2.11721 A16 2.01625 -0.00065 -0.00501 0.00217 -0.00271 2.01355 A17 2.03162 -0.00375 0.01340 -0.01353 0.00038 2.03200 A18 2.02187 -0.00033 -0.00117 0.00414 0.00300 2.02487 A19 1.95729 -0.00045 -0.00222 0.00558 0.00330 1.96059 A20 1.15570 -0.00278 0.00517 -0.02458 -0.01949 1.13621 D1 0.41579 0.00288 -0.00571 -0.01097 -0.01691 0.39888 D2 2.75512 -0.00056 0.00922 -0.00197 0.00735 2.76247 D3 -3.00231 0.00365 -0.02753 -0.01539 -0.04325 -3.04556 D4 -0.66298 0.00021 -0.01259 -0.00639 -0.01899 -0.68197 D5 -0.15241 0.00024 -0.01850 0.00438 -0.01422 -0.16663 D6 -3.00460 0.00105 0.01168 -0.02037 -0.00874 -3.01335 D7 -3.01368 -0.00028 0.00362 0.00947 0.01313 -3.00054 D8 0.41731 0.00053 0.03379 -0.01528 0.01861 0.43592 D9 -2.33144 -0.01054 -0.03510 -0.00482 -0.03949 -2.37093 D10 1.57761 -0.00562 -0.04928 -0.00911 -0.05830 1.51932 D11 0.74655 0.00266 0.01904 0.02464 0.04359 0.79014 D12 -0.15559 0.00083 -0.02567 0.03121 0.00543 -0.15017 D13 -3.00641 0.00281 0.00117 0.01949 0.02058 -2.98584 D14 -3.00658 -0.00113 -0.01205 0.03840 0.02642 -2.98016 D15 0.42578 0.00085 0.01479 0.02668 0.04158 0.46736 D16 0.39476 0.00479 -0.00284 0.00972 0.00662 0.40138 D17 2.75235 -0.00077 0.00830 0.00770 0.01607 2.76843 D18 -3.03303 0.00710 -0.01725 0.00456 -0.01300 -3.04603 D19 -0.67544 0.00154 -0.00611 0.00254 -0.00355 -0.67899 D20 -2.34165 -0.00673 0.00171 -0.02931 -0.02716 -2.36881 D21 1.55605 -0.00149 -0.00914 -0.02715 -0.03620 1.51985 Item Value Threshold Converged? Maximum Force 0.010075 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.117444 0.001800 NO RMS Displacement 0.041562 0.001200 NO Predicted change in Energy=-3.524572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358805 -2.255119 -2.690106 2 1 0 0.121394 -3.282023 -2.903987 3 6 0 1.728000 -1.945614 -2.347546 4 1 0 2.483992 -2.639307 -2.682536 5 1 0 2.029423 -0.920603 -2.491706 6 6 0 -0.638491 -1.398413 -2.413077 7 1 0 -1.667117 -1.679292 -2.549032 8 1 0 -0.460014 -0.347860 -2.309126 9 6 0 0.708439 -1.207975 -0.002971 10 1 0 0.970450 -0.185781 0.206671 11 6 0 -0.579564 -1.529514 -0.198703 12 1 0 -1.364116 -0.818008 -0.016345 13 1 0 -0.893567 -2.550563 -0.268826 14 6 0 1.766951 -2.090493 -0.433537 15 1 0 2.768018 -1.806405 -0.160326 16 1 0 1.588699 -3.144002 -0.296838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075472 0.000000 3 C 1.444935 2.162591 0.000000 4 H 2.159648 2.458453 1.079329 0.000000 5 H 2.147385 3.063798 1.078093 1.788013 0.000000 6 C 1.343611 2.089595 2.429816 3.370805 2.711504 7 H 2.110885 2.427656 3.411502 4.262764 3.774030 8 H 2.110272 3.049789 2.709557 3.749311 2.560989 9 C 2.905073 3.614166 2.660949 3.518717 2.832205 10 H 3.612144 4.470325 3.192948 4.081435 2.990422 11 C 2.759370 3.298665 3.180490 4.097126 3.526393 12 H 3.490378 4.076344 4.033258 5.023308 4.201671 13 H 2.741955 2.917062 3.399949 4.152321 4.017690 14 C 2.664973 3.198551 1.919880 2.423497 2.381931 15 H 3.522136 4.087756 2.425891 2.671318 2.601058 16 H 2.833811 2.994872 2.379274 2.597657 3.155184 6 7 8 9 10 6 C 0.000000 7 H 1.074917 0.000000 8 H 1.070665 1.813109 0.000000 9 C 2.767507 3.513948 2.724597 0.000000 10 H 3.304882 4.096490 2.898574 1.075862 0.000000 11 C 2.219034 2.594080 2.421670 1.341883 2.091050 12 H 2.570549 2.692233 2.509041 2.108965 2.428918 13 H 2.447514 2.560631 3.033595 2.107046 3.048418 14 C 3.191192 4.054286 3.393226 1.443840 2.161530 15 H 4.104346 5.039097 4.143053 2.150523 2.447930 16 H 3.533543 4.221148 4.008109 2.146956 3.063793 11 12 13 14 15 11 C 0.000000 12 H 1.074717 0.000000 13 H 1.070540 1.812983 0.000000 14 C 2.424042 3.405414 2.705023 0.000000 15 H 3.359233 4.251140 3.738014 1.075865 0.000000 16 H 2.705100 3.769355 2.552371 1.077191 1.788462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424713 -0.022202 -0.281522 2 1 0 1.835529 -0.048382 -1.275094 3 6 0 0.884114 -1.253058 0.248181 4 1 0 1.246101 -2.172346 -0.186359 5 1 0 0.817037 -1.314208 1.322447 6 6 0 1.118569 1.165344 0.267386 7 1 0 1.414086 2.087084 -0.200068 8 1 0 0.817916 1.246597 1.291753 9 6 0 -1.423522 0.071435 0.282604 10 1 0 -1.832124 0.072363 1.277854 11 6 0 -1.033667 1.230927 -0.268978 12 1 0 -1.246073 2.171509 0.205579 13 1 0 -0.756068 1.290346 -1.301191 14 6 0 -0.969474 -1.192176 -0.248248 15 1 0 -1.396851 -2.076927 0.189989 16 1 0 -0.903953 -1.257657 -1.321448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5647611 3.9093440 2.4169171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2900232518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000103 0.001459 0.008913 Ang= 1.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000006 -0.000633 0.006571 Ang= -0.76 deg. Keep R1 ints in memory in canonical form, NReq=4724495. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629997254 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116180 0.000451136 0.000507357 2 1 0.000087998 -0.000194285 -0.000187442 3 6 0.001801796 -0.000749703 0.036997719 4 1 -0.001408244 0.000251635 0.000477812 5 1 -0.000224293 -0.000409791 -0.000453122 6 6 0.000185495 0.000183848 -0.026403446 7 1 0.000334469 0.000032304 -0.000552284 8 1 0.000177035 -0.000037640 -0.000786184 9 6 0.000691950 -0.000019840 -0.000614290 10 1 -0.000090069 0.000022605 -0.000540859 11 6 -0.000850547 -0.000083599 0.027801688 12 1 0.000026154 -0.000461905 0.001698125 13 1 -0.000050202 -0.000160262 -0.001240860 14 6 -0.002468729 0.001261465 -0.037105135 15 1 0.001481501 0.000048528 -0.000445359 16 1 0.000189506 -0.000134496 0.000846279 ------------------------------------------------------------------- Cartesian Forces: Max 0.037105135 RMS 0.009400025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025070567 RMS 0.005464711 Search for a local minimum. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 DE= -2.09D-04 DEPred=-3.52D-04 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 6.0000D-01 4.2758D-01 Trust test= 5.92D-01 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 -1 1 1 0 0 0 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01480 0.01604 0.02205 0.02274 0.02371 Eigenvalues --- 0.02487 0.02597 0.03640 0.03955 0.04533 Eigenvalues --- 0.05794 0.12654 0.13436 0.14793 0.15502 Eigenvalues --- 0.15622 0.15961 0.15987 0.16113 0.16466 Eigenvalues --- 0.16883 0.19804 0.21217 0.22768 0.33288 Eigenvalues --- 0.34521 0.36521 0.36528 0.36732 0.36760 Eigenvalues --- 0.36871 0.36961 0.36991 0.37018 0.44409 Eigenvalues --- 0.46370 0.47995 0.55080 1.16589 1.30455 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.72033721D-04 EMin= 1.47968534D-02 Quartic linear search produced a step of -0.29567. Iteration 1 RMS(Cart)= 0.01787580 RMS(Int)= 0.00014947 Iteration 2 RMS(Cart)= 0.00019701 RMS(Int)= 0.00002345 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002345 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000723 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03235 0.00020 0.00022 0.00000 0.00022 2.03257 R2 2.73053 -0.00068 -0.00220 0.00079 -0.00142 2.72911 R3 2.53906 -0.00241 -0.00001 -0.00241 -0.00241 2.53664 R4 2.03964 0.00078 -0.00326 0.00212 -0.00116 2.03847 R5 2.03730 -0.00039 0.00017 -0.00104 -0.00088 2.03642 R6 3.62805 -0.02507 0.00000 0.00000 0.00000 3.62805 R7 5.04806 -0.00916 -0.02409 0.00091 -0.02311 5.02495 R8 2.03130 -0.00026 0.00000 -0.00049 -0.00049 2.03081 R9 2.02326 -0.00008 0.00006 -0.00054 -0.00048 2.02279 R10 4.19337 0.02503 0.00000 0.00000 0.00000 4.19337 R11 2.03308 -0.00011 -0.00020 0.00002 -0.00019 2.03290 R12 2.53579 0.00081 0.00181 -0.00038 0.00143 2.53723 R13 2.72846 0.00180 -0.00023 0.00122 0.00098 2.72944 R14 2.03092 -0.00004 0.00021 -0.00035 -0.00015 2.03077 R15 2.02303 0.00025 0.00031 -0.00041 -0.00010 2.02293 R16 2.03309 0.00484 0.00258 -0.00084 0.00172 2.03481 R17 2.03560 0.00021 0.00054 -0.00072 -0.00018 2.03542 A1 2.04975 -0.00124 0.00203 -0.00236 -0.00031 2.04944 A2 2.07827 -0.00049 0.00079 0.00115 0.00195 2.08022 A3 2.11517 0.00220 -0.00374 0.00249 -0.00126 2.11391 A4 2.04032 -0.00854 0.00426 -0.00627 -0.00193 2.03839 A5 2.02293 0.00160 0.00025 0.00235 0.00259 2.02552 A6 1.95382 0.00229 -0.00312 0.00441 0.00128 1.95510 A7 1.13849 -0.00535 0.00485 0.00132 0.00618 1.14467 A8 2.11484 -0.00022 -0.00121 -0.00145 -0.00268 2.11216 A9 2.11990 -0.00037 -0.00084 -0.00278 -0.00364 2.11626 A10 2.01329 0.00029 -0.00146 0.00092 -0.00056 2.01273 A11 2.08271 -0.00211 -0.00285 0.00188 -0.00097 2.08174 A12 2.04914 -0.00197 0.00185 -0.00263 -0.00078 2.04836 A13 2.11032 0.00478 0.00074 0.00299 0.00369 2.11401 A14 2.11450 -0.00037 -0.00137 -0.00067 -0.00203 2.11247 A15 2.11721 0.00029 0.00076 -0.00127 -0.00050 2.11672 A16 2.01355 -0.00004 -0.00171 0.00085 -0.00085 2.01270 A17 2.03200 -0.00779 0.00661 -0.00412 0.00257 2.03457 A18 2.02487 0.00075 -0.00148 0.00288 0.00141 2.02628 A19 1.96059 0.00194 -0.00209 0.00198 -0.00012 1.96047 A20 1.13621 -0.00207 0.00836 0.00039 0.00875 1.14496 D1 0.39888 0.00290 0.00214 0.00271 0.00482 0.40369 D2 2.76247 -0.00170 0.00245 0.00528 0.00774 2.77021 D3 -3.04556 0.00451 -0.00101 0.00762 0.00655 -3.03901 D4 -0.68197 -0.00009 -0.00070 0.01018 0.00947 -0.67249 D5 -0.16663 0.00026 -0.00507 -0.00138 -0.00646 -0.17309 D6 -3.01335 0.00143 0.00844 0.01204 0.02047 -2.99288 D7 -3.00054 -0.00126 -0.00207 -0.00577 -0.00783 -3.00837 D8 0.43592 -0.00009 0.01144 0.00765 0.01910 0.45502 D9 -2.37093 -0.00387 -0.00593 0.01537 0.00951 -2.36141 D10 1.51932 0.00060 -0.00748 0.01354 0.00607 1.52539 D11 0.79014 -0.00245 -0.00334 -0.00548 -0.00883 0.78132 D12 -0.15017 -0.00041 -0.01448 -0.00757 -0.02206 -0.17223 D13 -2.98584 0.00005 -0.00550 -0.00345 -0.00895 -2.99479 D14 -2.98016 -0.00263 -0.01386 -0.01535 -0.02920 -3.00936 D15 0.46736 -0.00216 -0.00488 -0.01123 -0.01609 0.45127 D16 0.40138 0.00268 -0.00338 -0.00376 -0.00718 0.39420 D17 2.76843 -0.00261 -0.00059 -0.00198 -0.00255 2.76588 D18 -3.04603 0.00480 -0.00481 0.00464 -0.00022 -3.04626 D19 -0.67899 -0.00049 -0.00201 0.00642 0.00440 -0.67458 D20 -2.36881 -0.00595 0.00889 0.00739 0.01635 -2.35246 D21 1.51985 -0.00054 0.00612 0.00516 0.01129 1.53114 Item Value Threshold Converged? Maximum Force 0.002590 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.050257 0.001800 NO RMS Displacement 0.017762 0.001200 NO Predicted change in Energy=-1.269145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362316 -2.257968 -2.688396 2 1 0 0.135571 -3.287421 -2.902189 3 6 0 1.727530 -1.934877 -2.345660 4 1 0 2.489056 -2.619392 -2.684984 5 1 0 2.019011 -0.906398 -2.481865 6 6 0 -0.641296 -1.410121 -2.413117 7 1 0 -1.666158 -1.699996 -2.556384 8 1 0 -0.471000 -0.356721 -2.328670 9 6 0 0.712356 -1.208141 -0.005056 10 1 0 0.984772 -0.189373 0.207477 11 6 0 -0.580368 -1.515625 -0.197430 12 1 0 -1.356481 -0.801925 0.010250 13 1 0 -0.903617 -2.532927 -0.278364 14 6 0 1.763853 -2.100956 -0.433322 15 1 0 2.769126 -1.826164 -0.162464 16 1 0 1.576631 -3.152966 -0.297814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075590 0.000000 3 C 1.444184 2.161812 0.000000 4 H 2.157235 2.456080 1.078714 0.000000 5 H 2.148030 3.064847 1.077628 1.787890 0.000000 6 C 1.342334 2.089729 2.427192 3.366802 2.708449 7 H 2.107953 2.426051 3.408327 4.257655 3.770387 8 H 2.106788 3.047270 2.706363 3.742803 2.554558 9 C 2.902581 3.612404 2.652763 3.511454 2.816554 10 H 3.612840 4.470913 3.180721 4.066226 2.969232 11 C 2.764893 3.311729 3.180732 4.102145 3.513769 12 H 3.515254 4.109283 4.042897 5.035437 4.197082 13 H 2.736137 2.921238 3.399164 4.160472 4.005342 14 C 2.659759 3.186582 1.919880 2.421710 2.385080 15 H 3.515612 4.071483 2.421381 2.659090 2.605430 16 H 2.826741 2.979513 2.387506 2.610709 3.164308 6 7 8 9 10 6 C 0.000000 7 H 1.074660 0.000000 8 H 1.070413 1.812358 0.000000 9 C 2.769824 3.522573 2.743069 0.000000 10 H 3.316901 4.116835 2.929047 1.075764 0.000000 11 C 2.219034 2.603381 2.428416 1.342642 2.091065 12 H 2.598864 2.736793 2.540242 2.108396 2.428082 13 H 2.426247 2.542561 3.021057 2.107397 3.048655 14 C 3.190859 4.053780 3.410172 1.444360 2.161421 15 H 4.107251 5.041678 4.165349 2.153377 2.449461 16 H 3.525792 4.210455 4.016983 2.148260 3.064065 11 12 13 14 15 11 C 0.000000 12 H 1.074639 0.000000 13 H 1.070488 1.812388 0.000000 14 C 2.427679 3.408918 2.706660 0.000000 15 H 3.364040 4.254354 3.741923 1.076777 0.000000 16 H 2.709908 3.771662 2.556649 1.077097 1.789069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423870 -0.023021 -0.281808 2 1 0 1.835240 -0.059379 -1.274958 3 6 0 0.883231 -1.247927 0.259469 4 1 0 1.249891 -2.169978 -0.163621 5 1 0 0.807574 -1.298067 1.333268 6 6 0 1.118293 1.167854 0.256986 7 1 0 1.420673 2.083920 -0.216598 8 1 0 0.835605 1.255893 1.285636 9 6 0 -1.422101 0.064358 0.281923 10 1 0 -1.835399 0.053835 1.275071 11 6 0 -1.039285 1.232732 -0.257560 12 1 0 -1.280498 2.166948 0.215628 13 1 0 -0.749504 1.301727 -1.285767 14 6 0 -0.964257 -1.193786 -0.259951 15 1 0 -1.386802 -2.085837 0.170341 16 1 0 -0.895282 -1.250319 -1.333350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654416 3.9095041 2.4170148 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3007232203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000031 0.000232 -0.001053 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.630118492 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001004973 -0.000442499 0.000129997 2 1 0.000120030 -0.000163384 0.000074491 3 6 0.001735093 -0.003032317 0.036995274 4 1 -0.000882107 0.000104816 0.000255807 5 1 -0.000217225 -0.000146623 -0.000239968 6 6 -0.000990312 0.001663451 -0.028296516 7 1 -0.000046492 0.000019261 0.000174268 8 1 0.000016348 0.000246614 0.000376823 9 6 0.000452087 -0.000383201 0.000218412 10 1 -0.000056702 0.000011207 -0.000169459 11 6 0.000457544 -0.001166142 0.028312251 12 1 -0.000048692 -0.000013789 -0.000026856 13 1 -0.000047147 -0.000161270 -0.000125863 14 6 -0.002175985 0.003473242 -0.037896807 15 1 0.000602441 0.000081653 -0.000014057 16 1 0.000076145 -0.000091018 0.000232203 ------------------------------------------------------------------- Cartesian Forces: Max 0.037896807 RMS 0.009622909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024629604 RMS 0.005292247 Search for a local minimum. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 11 10 12 13 DE= -1.21D-04 DEPred=-1.27D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 7.1909D-01 1.9421D-01 Trust test= 9.55D-01 RLast= 6.47D-02 DXMaxT set to 4.28D-01 ITU= 1 1 -1 1 1 0 0 0 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01550 0.01671 0.02209 0.02275 0.02359 Eigenvalues --- 0.02502 0.02613 0.03765 0.04406 0.04621 Eigenvalues --- 0.06047 0.12069 0.13375 0.14706 0.15533 Eigenvalues --- 0.15665 0.15955 0.15998 0.16103 0.16213 Eigenvalues --- 0.17132 0.19287 0.21101 0.23251 0.33366 Eigenvalues --- 0.34584 0.36522 0.36528 0.36666 0.36764 Eigenvalues --- 0.36867 0.36966 0.36988 0.37020 0.44453 Eigenvalues --- 0.46713 0.49127 0.55984 1.15887 1.30590 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.27334066D-05 EMin= 1.55033134D-02 Quartic linear search produced a step of -0.05342. Iteration 1 RMS(Cart)= 0.00900381 RMS(Int)= 0.00004282 Iteration 2 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000844 Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03257 0.00012 -0.00001 0.00027 0.00025 2.03283 R2 2.72911 -0.00007 0.00008 -0.00040 -0.00033 2.72878 R3 2.53664 0.00009 0.00013 0.00068 0.00081 2.53745 R4 2.03847 0.00105 0.00006 -0.00086 -0.00080 2.03767 R5 2.03642 -0.00017 0.00005 -0.00060 -0.00055 2.03587 R6 3.62805 -0.02463 0.00000 0.00000 0.00000 3.62805 R7 5.02495 -0.00889 0.00123 -0.00330 -0.00205 5.02291 R8 2.03081 0.00002 0.00003 -0.00009 -0.00007 2.03075 R9 2.02279 0.00028 0.00003 0.00046 0.00049 2.02328 R10 4.19337 0.02462 0.00000 0.00000 0.00000 4.19337 R11 2.03290 -0.00004 0.00001 -0.00011 -0.00010 2.03280 R12 2.53723 -0.00017 -0.00008 0.00016 0.00009 2.53731 R13 2.72944 0.00068 -0.00005 -0.00033 -0.00039 2.72906 R14 2.03077 0.00002 0.00001 -0.00001 -0.00001 2.03077 R15 2.02293 0.00018 0.00001 0.00038 0.00038 2.02331 R16 2.03481 0.00366 -0.00009 0.00149 0.00139 2.03620 R17 2.03542 0.00010 0.00001 0.00008 0.00009 2.03551 A1 2.04944 -0.00109 0.00002 -0.00168 -0.00166 2.04778 A2 2.08022 -0.00029 -0.00010 0.00047 0.00036 2.08059 A3 2.11391 0.00185 0.00007 0.00097 0.00103 2.11494 A4 2.03839 -0.00642 0.00010 -0.00258 -0.00245 2.03594 A5 2.02552 0.00023 -0.00014 0.00085 0.00071 2.02623 A6 1.95510 0.00159 -0.00007 0.00191 0.00184 1.95694 A7 1.14467 -0.00581 -0.00033 -0.00343 -0.00378 1.14089 A8 2.11216 0.00010 0.00014 0.00083 0.00096 2.11312 A9 2.11626 0.00011 0.00019 0.00074 0.00093 2.11719 A10 2.01273 -0.00008 0.00003 0.00052 0.00054 2.01327 A11 2.08174 -0.00078 0.00005 -0.00084 -0.00080 2.08095 A12 2.04836 -0.00128 0.00004 -0.00098 -0.00094 2.04742 A13 2.11401 0.00260 -0.00020 0.00036 0.00015 2.11416 A14 2.11247 0.00007 0.00011 0.00074 0.00084 2.11331 A15 2.11672 -0.00001 0.00003 0.00040 0.00042 2.11713 A16 2.01270 -0.00003 0.00005 0.00058 0.00062 2.01332 A17 2.03457 -0.00664 -0.00014 -0.00045 -0.00056 2.03401 A18 2.02628 0.00016 -0.00008 0.00029 0.00021 2.02649 A19 1.96047 0.00135 0.00001 -0.00037 -0.00037 1.96010 A20 1.14496 -0.00255 -0.00047 0.00079 0.00031 1.14526 D1 0.40369 0.00316 -0.00026 -0.00455 -0.00482 0.39888 D2 2.77021 -0.00172 -0.00041 -0.00348 -0.00388 2.76633 D3 -3.03901 0.00485 -0.00035 -0.00539 -0.00575 -3.04477 D4 -0.67249 -0.00004 -0.00051 -0.00432 -0.00482 -0.67732 D5 -0.17309 0.00094 0.00035 -0.00178 -0.00144 -0.17453 D6 -2.99288 0.00048 -0.00109 -0.00964 -0.01073 -3.00361 D7 -3.00837 -0.00064 0.00042 -0.00057 -0.00014 -3.00852 D8 0.45502 -0.00110 -0.00102 -0.00842 -0.00944 0.44558 D9 -2.36141 -0.00570 -0.00051 -0.00070 -0.00118 -2.36260 D10 1.52539 -0.00061 -0.00032 -0.00137 -0.00169 1.52369 D11 0.78132 0.00008 0.00047 0.01203 0.01249 0.79381 D12 -0.17223 0.00092 0.00118 -0.00638 -0.00520 -0.17743 D13 -2.99479 0.00080 0.00048 -0.01291 -0.01243 -3.00723 D14 -3.00936 -0.00088 0.00156 -0.00066 0.00090 -3.00846 D15 0.45127 -0.00100 0.00086 -0.00720 -0.00633 0.44493 D16 0.39420 0.00373 0.00038 -0.00212 -0.00175 0.39245 D17 2.76588 -0.00195 0.00014 -0.00293 -0.00278 2.76309 D18 -3.04626 0.00556 0.00001 -0.00771 -0.00772 -3.05397 D19 -0.67458 -0.00012 -0.00024 -0.00852 -0.00875 -0.68334 D20 -2.35246 -0.00696 -0.00087 -0.00377 -0.00462 -2.35708 D21 1.53114 -0.00114 -0.00060 -0.00327 -0.00387 1.52727 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.021850 0.001800 NO RMS Displacement 0.009007 0.001200 NO Predicted change in Energy=-1.594989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362324 -2.255989 -2.687022 2 1 0 0.132249 -3.285532 -2.897474 3 6 0 1.729348 -1.938257 -2.347233 4 1 0 2.484644 -2.630757 -2.682907 5 1 0 2.026988 -0.912718 -2.489837 6 6 0 -0.638358 -1.403930 -2.411990 7 1 0 -1.664651 -1.689586 -2.553204 8 1 0 -0.463767 -0.351507 -2.321092 9 6 0 0.708453 -1.209404 -0.004514 10 1 0 0.976895 -0.188726 0.203588 11 6 0 -0.583235 -1.521484 -0.196758 12 1 0 -1.362497 -0.811298 0.011154 13 1 0 -0.902391 -2.539710 -0.284705 14 6 0 1.763105 -2.097441 -0.434261 15 1 0 2.768501 -1.814601 -0.169282 16 1 0 1.583695 -3.150031 -0.292453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075725 0.000000 3 C 1.444009 2.160703 0.000000 4 H 2.155159 2.451231 1.078289 0.000000 5 H 2.148107 3.063731 1.077337 1.788403 0.000000 6 C 1.342763 2.090444 2.428113 3.366251 2.711350 7 H 2.108874 2.427842 3.409324 4.256675 3.773028 8 H 2.107933 3.048927 2.707067 3.744198 2.558768 9 C 2.900172 3.607151 2.657402 3.514099 2.829026 10 H 3.606508 4.463207 3.183352 4.070464 2.980167 11 C 2.763149 3.304186 3.185323 4.101623 3.527332 12 H 3.513160 4.100758 4.048646 5.036754 4.213532 13 H 2.729675 2.907454 3.397325 4.151104 4.011355 14 C 2.657490 3.184128 1.919880 2.421044 2.387173 15 H 3.510488 4.068967 2.416320 2.658007 2.597732 16 H 2.832847 2.985162 2.389923 2.606843 3.167109 6 7 8 9 10 6 C 0.000000 7 H 1.074625 0.000000 8 H 1.070672 1.812858 0.000000 9 C 2.765445 3.515398 2.734342 0.000000 10 H 3.305603 4.102469 2.911360 1.075709 0.000000 11 C 2.219034 2.598183 2.428151 1.342688 2.090581 12 H 2.597540 2.727383 2.541357 2.108926 2.428453 13 H 2.425913 2.539653 3.021175 2.107852 3.049143 14 C 3.187381 4.050405 3.401085 1.444155 2.160594 15 H 4.099401 5.035033 4.149517 2.153418 2.447928 16 H 3.532538 4.218489 4.017364 2.148253 3.063264 11 12 13 14 15 11 C 0.000000 12 H 1.074636 0.000000 13 H 1.070691 1.812910 0.000000 14 C 2.427642 3.409098 2.706074 0.000000 15 H 3.364641 4.254918 3.743602 1.077513 0.000000 16 H 2.712362 3.773844 2.559916 1.077146 1.789501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421909 0.014371 -0.282746 2 1 0 1.829331 -0.007539 -1.278090 3 6 0 0.918024 -1.227518 0.254818 4 1 0 1.306181 -2.135176 -0.178998 5 1 0 0.851896 -1.286935 1.328481 6 6 0 1.085621 1.194793 0.261796 7 1 0 1.360543 2.121048 -0.208617 8 1 0 0.796058 1.270931 1.289753 9 6 0 -1.422645 0.030377 0.282278 10 1 0 -1.829413 0.012845 1.277960 11 6 0 -1.070771 1.206467 -0.261604 12 1 0 -1.334743 2.136171 0.208301 13 1 0 -0.778025 1.278878 -1.288948 14 6 0 -0.932796 -1.217243 -0.255379 15 1 0 -1.326850 -2.118670 0.184149 16 1 0 -0.871020 -1.279036 -1.328975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621928 3.9138115 2.4182207 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3202426427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000181 -0.000457 -0.012908 Ang= -1.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.630128640 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288399 -0.000013399 -0.000286584 2 1 -0.000048454 0.000001403 -0.000110167 3 6 0.000679935 -0.003209142 0.037407578 4 1 -0.000472061 0.000125972 0.000202527 5 1 -0.000121088 0.000034405 -0.000063122 6 6 -0.000508929 0.001247704 -0.027912921 7 1 -0.000001833 0.000019088 -0.000017339 8 1 0.000009527 0.000045890 -0.000101648 9 6 0.000312196 -0.000150621 -0.000217024 10 1 -0.000086216 0.000014703 0.000208249 11 6 0.000690263 -0.001347851 0.027974459 12 1 -0.000011986 -0.000032233 0.000016756 13 1 -0.000011935 -0.000019157 0.000282232 14 6 -0.000814916 0.003534121 -0.037659312 15 1 0.000058385 -0.000169056 0.000329124 16 1 0.000038715 -0.000081827 -0.000052809 ------------------------------------------------------------------- Cartesian Forces: Max 0.037659312 RMS 0.009583210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024950164 RMS 0.005319216 Search for a local minimum. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 13 14 DE= -1.01D-05 DEPred=-1.59D-05 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 7.1909D-01 9.0464D-02 Trust test= 6.36D-01 RLast= 3.02D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 -1 1 1 0 0 0 1 -1 1 0 0 Eigenvalues --- 0.01513 0.01728 0.02186 0.02281 0.02490 Eigenvalues --- 0.02532 0.03032 0.03779 0.04579 0.04869 Eigenvalues --- 0.06051 0.10961 0.13416 0.14771 0.15476 Eigenvalues --- 0.15680 0.15814 0.15969 0.16008 0.16180 Eigenvalues --- 0.17071 0.20012 0.22393 0.23639 0.32964 Eigenvalues --- 0.35677 0.36507 0.36523 0.36672 0.36844 Eigenvalues --- 0.36874 0.36975 0.36987 0.37108 0.44175 Eigenvalues --- 0.46337 0.49591 0.55824 1.07239 1.34254 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.57130600D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69959 0.30041 Iteration 1 RMS(Cart)= 0.00391325 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03283 0.00003 -0.00008 0.00021 0.00013 2.03296 R2 2.72878 0.00049 0.00010 -0.00058 -0.00048 2.72830 R3 2.53745 -0.00073 -0.00024 0.00035 0.00011 2.53756 R4 2.03767 0.00178 0.00024 -0.00119 -0.00095 2.03672 R5 2.03587 0.00001 0.00017 -0.00027 -0.00010 2.03577 R6 3.62805 -0.02475 0.00000 0.00000 0.00000 3.62805 R7 5.02291 -0.00855 0.00062 0.00093 0.00155 5.02445 R8 2.03075 0.00000 0.00002 -0.00002 0.00000 2.03075 R9 2.02328 0.00004 -0.00015 0.00037 0.00022 2.02350 R10 4.19337 0.02495 0.00000 0.00000 0.00000 4.19337 R11 2.03280 0.00003 0.00003 0.00002 0.00005 2.03285 R12 2.53731 -0.00051 -0.00003 0.00019 0.00016 2.53748 R13 2.72906 0.00067 0.00012 -0.00060 -0.00048 2.72858 R14 2.03077 -0.00001 0.00000 0.00000 0.00000 2.03077 R15 2.02331 0.00000 -0.00012 0.00024 0.00013 2.02344 R16 2.03620 0.00214 -0.00042 0.00041 -0.00001 2.03620 R17 2.03551 0.00007 -0.00003 0.00023 0.00020 2.03571 A1 2.04778 -0.00102 0.00050 -0.00023 0.00027 2.04805 A2 2.08059 -0.00060 -0.00011 0.00052 0.00041 2.08100 A3 2.11494 0.00211 -0.00031 -0.00047 -0.00078 2.11416 A4 2.03594 -0.00712 0.00074 -0.00237 -0.00163 2.03431 A5 2.02623 0.00034 -0.00021 -0.00038 -0.00060 2.02563 A6 1.95694 0.00193 -0.00055 0.00150 0.00095 1.95789 A7 1.14089 -0.00375 0.00114 0.00072 0.00186 1.14275 A8 2.11312 0.00002 -0.00029 0.00045 0.00016 2.11329 A9 2.11719 -0.00005 -0.00028 -0.00015 -0.00043 2.11676 A10 2.01327 0.00000 -0.00016 -0.00008 -0.00024 2.01303 A11 2.08095 -0.00075 0.00024 -0.00009 0.00015 2.08110 A12 2.04742 -0.00115 0.00028 0.00057 0.00086 2.04828 A13 2.11416 0.00246 -0.00005 -0.00006 -0.00011 2.11405 A14 2.11331 0.00003 -0.00025 0.00005 -0.00020 2.11311 A15 2.11713 -0.00008 -0.00013 -0.00066 -0.00079 2.11635 A16 2.01332 -0.00002 -0.00018 -0.00037 -0.00056 2.01275 A17 2.03401 -0.00679 0.00017 0.00044 0.00061 2.03461 A18 2.02649 0.00043 -0.00006 0.00003 -0.00003 2.02646 A19 1.96010 0.00158 0.00011 -0.00118 -0.00107 1.95903 A20 1.14526 -0.00435 -0.00009 -0.00124 -0.00132 1.14394 D1 0.39888 0.00320 0.00145 -0.00224 -0.00080 0.39808 D2 2.76633 -0.00184 0.00117 -0.00311 -0.00194 2.76439 D3 -3.04477 0.00490 0.00173 -0.00281 -0.00109 -3.04585 D4 -0.67732 -0.00015 0.00145 -0.00367 -0.00223 -0.67954 D5 -0.17453 0.00081 0.00043 -0.00040 0.00003 -0.17450 D6 -3.00361 0.00092 0.00322 -0.00121 0.00201 -3.00160 D7 -3.00852 -0.00085 0.00004 0.00031 0.00035 -3.00817 D8 0.44558 -0.00074 0.00284 -0.00051 0.00233 0.44791 D9 -2.36260 -0.00643 0.00036 0.00225 0.00261 -2.35999 D10 1.52369 -0.00110 0.00051 0.00380 0.00431 1.52800 D11 0.79381 -0.00165 -0.00375 -0.00018 -0.00393 0.78988 D12 -0.17743 0.00091 0.00156 0.00008 0.00164 -0.17579 D13 -3.00723 0.00117 0.00374 0.00391 0.00764 -2.99958 D14 -3.00846 -0.00095 -0.00027 -0.00160 -0.00186 -3.01032 D15 0.44493 -0.00069 0.00190 0.00224 0.00414 0.44907 D16 0.39245 0.00332 0.00053 0.00162 0.00214 0.39460 D17 2.76309 -0.00181 0.00084 0.00024 0.00108 2.76417 D18 -3.05397 0.00519 0.00232 0.00315 0.00547 -3.04851 D19 -0.68334 0.00006 0.00263 0.00177 0.00440 -0.67894 D20 -2.35708 -0.00645 0.00139 -0.00147 -0.00008 -2.35716 D21 1.52727 -0.00120 0.00116 -0.00062 0.00054 1.52782 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.010553 0.001800 NO RMS Displacement 0.003913 0.001200 NO Predicted change in Energy=-5.471045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363562 -2.256742 -2.688468 2 1 0 0.135912 -3.286566 -2.900535 3 6 0 1.729275 -1.936143 -2.347190 4 1 0 2.484891 -2.627405 -2.683084 5 1 0 2.024420 -0.909989 -2.490150 6 6 0 -0.638846 -1.406958 -2.412409 7 1 0 -1.664614 -1.694215 -2.554185 8 1 0 -0.466137 -0.354079 -2.321819 9 6 0 0.709625 -1.208364 -0.005030 10 1 0 0.979538 -0.188587 0.205706 11 6 0 -0.582672 -1.518527 -0.196894 12 1 0 -1.360726 -0.807433 0.012439 13 1 0 -0.903197 -2.536768 -0.280388 14 6 0 1.762504 -2.098246 -0.434455 15 1 0 2.768215 -1.820185 -0.165648 16 1 0 1.579553 -3.150765 -0.295878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075794 0.000000 3 C 1.443754 2.160703 0.000000 4 H 2.153475 2.449383 1.077786 0.000000 5 H 2.147446 3.063168 1.077284 1.788512 0.000000 6 C 1.342819 2.090799 2.427403 3.364593 2.710352 7 H 2.109021 2.428463 3.408792 4.255097 3.772014 8 H 2.107833 3.049075 2.706179 3.742605 2.557391 9 C 2.901672 3.609989 2.656137 3.512438 2.827284 10 H 3.610115 4.467427 3.183290 4.069279 2.979905 11 C 2.765549 3.309380 3.184851 4.101304 3.525091 12 H 3.516896 4.107485 4.048449 5.036557 4.211019 13 H 2.735314 2.916696 3.400343 4.154553 4.012530 14 C 2.657581 3.184251 1.919880 2.420369 2.388815 15 H 3.512485 4.069262 2.419084 2.658827 2.604802 16 H 2.828851 2.981070 2.388641 2.606204 3.167620 6 7 8 9 10 6 C 0.000000 7 H 1.074625 0.000000 8 H 1.070790 1.812818 0.000000 9 C 2.766458 3.517280 2.734911 0.000000 10 H 3.310305 4.107974 2.916461 1.075736 0.000000 11 C 2.219034 2.599670 2.425866 1.342775 2.090771 12 H 2.600082 2.732451 2.540586 2.108887 2.428406 13 H 2.427316 2.541614 3.020363 2.107528 3.048759 14 C 3.186952 4.049894 3.401633 1.443901 2.160935 15 H 4.102042 5.036958 4.154465 2.153582 2.449364 16 H 3.527302 4.212613 4.013819 2.148089 3.063675 11 12 13 14 15 11 C 0.000000 12 H 1.074636 0.000000 13 H 1.070758 1.812643 0.000000 14 C 2.427418 3.408882 2.705920 0.000000 15 H 3.364582 4.255059 3.742449 1.077510 0.000000 16 H 2.710943 3.772466 2.557593 1.077252 1.788944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423319 0.015060 -0.282062 2 1 0 1.832984 -0.008702 -1.276519 3 6 0 0.918845 -1.225564 0.257181 4 1 0 1.308547 -2.132693 -0.175106 5 1 0 0.852403 -1.282604 1.330900 6 6 0 1.084538 1.196177 0.259560 7 1 0 1.359358 2.121942 -0.211875 8 1 0 0.794443 1.273760 1.287381 9 6 0 -1.422920 0.027660 0.282259 10 1 0 -1.832987 0.007964 1.276575 11 6 0 -1.072886 1.205320 -0.259625 12 1 0 -1.340146 2.133717 0.211005 13 1 0 -0.783685 1.279720 -1.287900 14 6 0 -0.930793 -1.217935 -0.257327 15 1 0 -1.326893 -2.121183 0.176582 16 1 0 -0.864644 -1.276228 -1.330964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5646270 3.9111938 2.4176525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3133174421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000208 -0.000647 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.630133842 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028135 -0.000063494 0.000073860 2 1 -0.000055074 0.000052869 -0.000037522 3 6 0.000728675 -0.003246094 0.037234953 4 1 -0.000059987 0.000015707 0.000090211 5 1 0.000006231 0.000033904 0.000073513 6 6 -0.000616751 0.001465496 -0.027956616 7 1 -0.000008597 0.000003496 0.000008611 8 1 -0.000022349 -0.000045329 -0.000112804 9 6 0.000149507 -0.000121944 0.000035554 10 1 -0.000033912 0.000011109 0.000002443 11 6 0.000692714 -0.001525730 0.028266819 12 1 -0.000010042 0.000028761 -0.000103343 13 1 -0.000018221 0.000019403 -0.000023494 14 6 -0.000851203 0.003392756 -0.037652251 15 1 0.000078767 -0.000013728 0.000087014 16 1 -0.000007894 -0.000007180 0.000013052 ------------------------------------------------------------------- Cartesian Forces: Max 0.037652251 RMS 0.009588922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024733234 RMS 0.005290071 Search for a local minimum. Step number 15 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 13 14 15 DE= -5.20D-06 DEPred=-5.47D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 7.1909D-01 4.4025D-02 Trust test= 9.51D-01 RLast= 1.47D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 -1 1 1 0 0 0 1 -1 1 0 0 Eigenvalues --- 0.01539 0.01740 0.02119 0.02280 0.02493 Eigenvalues --- 0.02540 0.03591 0.03678 0.04507 0.04792 Eigenvalues --- 0.06155 0.11251 0.13847 0.14886 0.15488 Eigenvalues --- 0.15606 0.15677 0.15982 0.16061 0.16178 Eigenvalues --- 0.17033 0.20390 0.22146 0.23657 0.32285 Eigenvalues --- 0.35144 0.36518 0.36556 0.36672 0.36840 Eigenvalues --- 0.36899 0.36971 0.36999 0.37068 0.43650 Eigenvalues --- 0.46274 0.49572 0.55567 1.01663 1.38306 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-5.20148661D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92183 0.07002 0.00815 Iteration 1 RMS(Cart)= 0.00089125 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03296 -0.00003 -0.00001 -0.00003 -0.00004 2.03292 R2 2.72830 0.00080 0.00004 -0.00013 -0.00009 2.72821 R3 2.53756 -0.00056 -0.00001 -0.00006 -0.00008 2.53748 R4 2.03672 0.00212 0.00008 -0.00048 -0.00040 2.03632 R5 2.03577 0.00002 0.00001 0.00000 0.00001 2.03578 R6 3.62805 -0.02471 0.00000 0.00000 0.00000 3.62805 R7 5.02445 -0.00869 -0.00010 0.00098 0.00088 5.02534 R8 2.03075 0.00001 0.00000 0.00000 0.00000 2.03075 R9 2.02350 -0.00006 -0.00002 -0.00001 -0.00003 2.02347 R10 4.19337 0.02473 0.00000 0.00000 0.00000 4.19337 R11 2.03285 0.00000 0.00000 0.00002 0.00001 2.03286 R12 2.53748 -0.00048 -0.00001 0.00005 0.00004 2.53752 R13 2.72858 0.00071 0.00004 -0.00052 -0.00048 2.72810 R14 2.03077 0.00001 0.00000 0.00001 0.00001 2.03078 R15 2.02344 -0.00001 -0.00001 0.00006 0.00005 2.02349 R16 2.03620 0.00239 -0.00001 0.00012 0.00011 2.03630 R17 2.03571 0.00001 -0.00002 0.00012 0.00010 2.03581 A1 2.04805 -0.00109 -0.00001 0.00040 0.00040 2.04845 A2 2.08100 -0.00064 -0.00004 -0.00017 -0.00020 2.08080 A3 2.11416 0.00226 0.00005 -0.00012 -0.00007 2.11409 A4 2.03431 -0.00648 0.00015 -0.00018 -0.00003 2.03428 A5 2.02563 0.00029 0.00004 0.00058 0.00062 2.02625 A6 1.95789 0.00149 -0.00009 0.00107 0.00098 1.95887 A7 1.14275 -0.00423 -0.00011 0.00010 -0.00001 1.14274 A8 2.11329 0.00001 -0.00002 -0.00010 -0.00012 2.11317 A9 2.11676 -0.00002 0.00003 -0.00048 -0.00045 2.11631 A10 2.01303 -0.00001 0.00001 -0.00032 -0.00031 2.01272 A11 2.08110 -0.00064 -0.00001 -0.00022 -0.00023 2.08087 A12 2.04828 -0.00116 -0.00006 0.00039 0.00033 2.04861 A13 2.11405 0.00232 0.00001 -0.00020 -0.00019 2.11386 A14 2.11311 0.00002 0.00001 0.00036 0.00037 2.11348 A15 2.11635 0.00003 0.00006 0.00029 0.00034 2.11669 A16 2.01275 -0.00002 0.00004 0.00009 0.00013 2.01289 A17 2.03461 -0.00656 -0.00004 -0.00043 -0.00047 2.03414 A18 2.02646 0.00021 0.00000 -0.00059 -0.00060 2.02586 A19 1.95903 0.00151 0.00009 -0.00066 -0.00057 1.95846 A20 1.14394 -0.00403 0.00010 -0.00078 -0.00068 1.14327 D1 0.39808 0.00331 0.00010 -0.00241 -0.00231 0.39577 D2 2.76439 -0.00171 0.00018 -0.00016 0.00003 2.76442 D3 -3.04585 0.00512 0.00013 -0.00201 -0.00188 -3.04773 D4 -0.67954 0.00010 0.00021 0.00024 0.00045 -0.67909 D5 -0.17450 0.00090 0.00001 -0.00058 -0.00057 -0.17507 D6 -3.00160 0.00098 -0.00007 0.00289 0.00282 -2.99878 D7 -3.00817 -0.00088 -0.00003 -0.00108 -0.00110 -3.00927 D8 0.44791 -0.00080 -0.00011 0.00239 0.00228 0.45020 D9 -2.35999 -0.00634 -0.00019 0.00117 0.00098 -2.35901 D10 1.52800 -0.00117 -0.00032 -0.00081 -0.00113 1.52687 D11 0.78988 -0.00073 0.00021 0.00035 0.00056 0.79044 D12 -0.17579 0.00097 -0.00009 0.00257 0.00248 -0.17331 D13 -2.99958 0.00086 -0.00050 -0.00025 -0.00075 -3.00033 D14 -3.01032 -0.00078 0.00014 0.00263 0.00277 -3.00755 D15 0.44907 -0.00090 -0.00027 -0.00019 -0.00046 0.44861 D16 0.39460 0.00343 -0.00015 0.00175 0.00160 0.39619 D17 2.76417 -0.00180 -0.00006 -0.00058 -0.00064 2.76352 D18 -3.04851 0.00522 -0.00036 0.00159 0.00122 -3.04728 D19 -0.67894 0.00000 -0.00027 -0.00075 -0.00102 -0.67995 D20 -2.35716 -0.00662 0.00004 -0.00210 -0.00205 -2.35921 D21 1.52782 -0.00122 -0.00001 0.00013 0.00012 1.52793 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-1.077744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363638 -2.256731 -2.688459 2 1 0 0.135415 -3.286267 -2.901197 3 6 0 1.729578 -1.936401 -2.348051 4 1 0 2.484553 -2.628429 -2.683134 5 1 0 2.025213 -0.910273 -2.490219 6 6 0 -0.638395 -1.406912 -2.411346 7 1 0 -1.664245 -1.693715 -2.553456 8 1 0 -0.465346 -0.353946 -2.322632 9 6 0 0.709533 -1.208387 -0.004648 10 1 0 0.978864 -0.188464 0.206163 11 6 0 -0.582752 -1.519104 -0.195849 12 1 0 -1.361159 -0.807906 0.011841 13 1 0 -0.903117 -2.537358 -0.280124 14 6 0 1.762206 -2.097545 -0.435224 15 1 0 2.767794 -1.819470 -0.165753 16 1 0 1.579524 -3.150066 -0.295902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075773 0.000000 3 C 1.443705 2.160895 0.000000 4 H 2.153246 2.449235 1.077576 0.000000 5 H 2.147808 3.063591 1.077288 1.788930 0.000000 6 C 1.342778 2.090625 2.427275 3.364339 2.710660 7 H 2.108915 2.428152 3.408684 4.254766 3.772251 8 H 2.107518 3.048632 2.706012 3.742344 2.557433 9 C 2.901984 3.610706 2.657449 3.513048 2.828065 10 H 3.610411 4.468051 3.184786 4.070450 2.980995 11 C 2.766379 3.310217 3.186374 4.101896 3.526512 12 H 3.516481 4.107042 4.049104 5.036536 4.211686 13 H 2.735598 2.917094 3.401258 4.154402 4.013358 14 C 2.656766 3.184421 1.919880 2.420067 2.387843 15 H 3.512152 4.069837 2.419501 2.659294 2.604075 16 H 2.828561 2.981873 2.388894 2.605774 3.167071 6 7 8 9 10 6 C 0.000000 7 H 1.074625 0.000000 8 H 1.070772 1.812628 0.000000 9 C 2.765595 3.516644 2.735591 0.000000 10 H 3.309305 4.106982 2.916836 1.075743 0.000000 11 C 2.219034 2.599697 2.427876 1.342796 2.090660 12 H 2.598659 2.730799 2.541323 2.109128 2.428411 13 H 2.426952 2.541473 3.021716 2.107769 3.048874 14 C 3.185109 4.048525 3.400651 1.443647 2.160923 15 H 4.100612 5.035863 4.153682 2.153095 2.449239 16 H 3.526025 4.211834 4.013404 2.147517 3.063323 11 12 13 14 15 11 C 0.000000 12 H 1.074641 0.000000 13 H 1.070784 1.812746 0.000000 14 C 2.427081 3.408583 2.705816 0.000000 15 H 3.364118 4.254769 3.742197 1.077566 0.000000 16 H 2.710256 3.772006 2.557180 1.077304 1.788690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423248 0.025168 -0.282042 2 1 0 1.833697 0.005210 -1.276237 3 6 0 0.928446 -1.219469 0.256784 4 1 0 1.323926 -2.123212 -0.176824 5 1 0 0.861626 -1.277767 1.330416 6 6 0 1.075076 1.203371 0.259868 7 1 0 1.343592 2.131373 -0.210802 8 1 0 0.786264 1.278208 1.288236 9 6 0 -1.423343 0.017656 0.282203 10 1 0 -1.833293 -0.004645 1.276520 11 6 0 -1.082200 1.197811 -0.259975 12 1 0 -1.354381 2.124463 0.211288 13 1 0 -0.792801 1.274388 -1.288062 14 6 0 -0.921428 -1.223937 -0.256914 15 1 0 -1.311772 -2.129951 0.176582 16 1 0 -0.855645 -1.281665 -1.330657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5653507 3.9108096 2.4176742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3172726579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000099 0.000000 -0.003589 Ang= -0.41 deg. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.630134275 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044596 -0.000062564 0.000023768 2 1 -0.000004629 0.000016163 0.000018706 3 6 0.000506106 -0.003147851 0.037501967 4 1 0.000073906 -0.000004888 0.000017926 5 1 0.000000689 -0.000009218 -0.000050692 6 6 -0.000714886 0.001554080 -0.028205308 7 1 -0.000019135 -0.000019867 0.000057413 8 1 -0.000024428 -0.000017901 0.000074803 9 6 -0.000024108 -0.000000290 -0.000044684 10 1 -0.000015998 0.000005144 -0.000014837 11 6 0.000652440 -0.001452102 0.027909994 12 1 0.000012661 -0.000009304 0.000050203 13 1 0.000006491 0.000036058 0.000033950 14 6 -0.000582902 0.003131887 -0.037323976 15 1 0.000084486 -0.000015257 0.000007533 16 1 0.000004711 -0.000004090 -0.000056768 ------------------------------------------------------------------- Cartesian Forces: Max 0.037501967 RMS 0.009574057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024708184 RMS 0.005284625 Search for a local minimum. Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 13 14 15 16 DE= -4.33D-07 DEPred=-1.08D-06 R= 4.01D-01 Trust test= 4.01D-01 RLast= 7.45D-03 DXMaxT set to 4.28D-01 ITU= 0 1 1 1 1 -1 1 1 0 0 0 1 -1 1 0 0 Eigenvalues --- 0.01541 0.01705 0.02088 0.02276 0.02493 Eigenvalues --- 0.02869 0.03501 0.04089 0.04688 0.05411 Eigenvalues --- 0.06198 0.11221 0.13556 0.14801 0.15441 Eigenvalues --- 0.15591 0.15879 0.15982 0.16102 0.16414 Eigenvalues --- 0.17182 0.20286 0.22105 0.23793 0.31176 Eigenvalues --- 0.35919 0.36519 0.36651 0.36682 0.36839 Eigenvalues --- 0.36922 0.36975 0.36993 0.37026 0.43483 Eigenvalues --- 0.47250 0.49702 0.56779 1.06944 1.35686 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-5.15709159D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63530 0.38999 -0.00696 -0.01833 Iteration 1 RMS(Cart)= 0.00049083 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 -0.00002 0.00002 -0.00007 -0.00005 2.03287 R2 2.72821 0.00085 0.00002 -0.00007 -0.00005 2.72815 R3 2.53748 -0.00044 0.00005 0.00000 0.00005 2.53753 R4 2.03632 0.00239 0.00011 0.00003 0.00014 2.03646 R5 2.03578 0.00000 -0.00002 0.00003 0.00001 2.03579 R6 3.62805 -0.02471 0.00000 0.00000 0.00000 3.62805 R7 5.02534 -0.00869 -0.00032 -0.00053 -0.00084 5.02449 R8 2.03075 0.00002 0.00000 0.00002 0.00002 2.03077 R9 2.02347 -0.00002 0.00003 -0.00009 -0.00006 2.02340 R10 4.19337 0.02467 0.00000 0.00000 0.00000 4.19337 R11 2.03286 0.00000 -0.00001 0.00000 -0.00001 2.03285 R12 2.53752 -0.00049 -0.00001 0.00010 0.00009 2.53760 R13 2.72810 0.00087 0.00016 -0.00014 0.00001 2.72811 R14 2.03078 -0.00001 0.00000 0.00000 -0.00001 2.03077 R15 2.02349 -0.00004 -0.00001 -0.00008 -0.00008 2.02340 R16 2.03630 0.00227 -0.00001 0.00016 0.00014 2.03645 R17 2.03581 0.00000 -0.00003 0.00002 -0.00001 2.03580 A1 2.04845 -0.00120 -0.00017 0.00031 0.00014 2.04859 A2 2.08080 -0.00065 0.00009 -0.00022 -0.00013 2.08067 A3 2.11409 0.00238 0.00003 -0.00010 -0.00008 2.11401 A4 2.03428 -0.00657 -0.00008 0.00030 0.00023 2.03452 A5 2.02625 0.00026 -0.00023 0.00004 -0.00019 2.02606 A6 1.95887 0.00150 -0.00030 0.00004 -0.00026 1.95861 A7 1.14274 -0.00388 -0.00002 0.00058 0.00057 1.14331 A8 2.11317 0.00000 0.00007 0.00006 0.00012 2.11329 A9 2.11631 0.00005 0.00017 0.00021 0.00038 2.11668 A10 2.01272 -0.00002 0.00012 0.00001 0.00013 2.01285 A11 2.08087 -0.00067 0.00007 -0.00026 -0.00019 2.08068 A12 2.04861 -0.00120 -0.00012 0.00013 0.00002 2.04862 A13 2.11386 0.00240 0.00007 0.00012 0.00019 2.11404 A14 2.11348 -0.00003 -0.00012 -0.00009 -0.00022 2.11327 A15 2.11669 0.00001 -0.00014 0.00014 0.00000 2.11670 A16 2.01289 0.00000 -0.00005 -0.00003 -0.00008 2.01280 A17 2.03414 -0.00649 0.00018 0.00028 0.00047 2.03461 A18 2.02586 0.00030 0.00022 -0.00009 0.00013 2.02599 A19 1.95846 0.00150 0.00017 -0.00015 0.00002 1.95848 A20 1.14327 -0.00431 0.00022 -0.00032 -0.00010 1.14316 D1 0.39577 0.00338 0.00073 -0.00051 0.00022 0.39599 D2 2.76442 -0.00181 -0.00013 -0.00003 -0.00016 2.76425 D3 -3.04773 0.00519 0.00055 -0.00060 -0.00005 -3.04779 D4 -0.67909 0.00001 -0.00031 -0.00012 -0.00043 -0.67952 D5 -0.17507 0.00094 0.00018 0.00082 0.00100 -0.17406 D6 -2.99878 0.00082 -0.00117 -0.00024 -0.00141 -3.00020 D7 -3.00927 -0.00083 0.00041 0.00082 0.00123 -3.00804 D8 0.45020 -0.00095 -0.00095 -0.00024 -0.00118 0.44901 D9 -2.35901 -0.00646 -0.00031 0.00024 -0.00006 -2.35907 D10 1.52687 -0.00112 0.00049 -0.00021 0.00028 1.52715 D11 0.79044 -0.00084 -0.00007 0.00006 -0.00002 0.79042 D12 -0.17331 0.00084 -0.00096 0.00011 -0.00085 -0.17416 D13 -3.00033 0.00091 0.00024 0.00006 0.00029 -3.00004 D14 -3.00755 -0.00093 -0.00104 0.00012 -0.00092 -3.00848 D15 0.44861 -0.00086 0.00016 0.00007 0.00022 0.44883 D16 0.39619 0.00330 -0.00056 0.00036 -0.00020 0.39599 D17 2.76352 -0.00173 0.00021 0.00034 0.00055 2.76408 D18 -3.04728 0.00511 -0.00045 0.00029 -0.00017 -3.04745 D19 -0.67995 0.00008 0.00032 0.00027 0.00059 -0.67937 D20 -2.35921 -0.00635 0.00066 -0.00066 0.00001 -2.35920 D21 1.52793 -0.00118 -0.00010 -0.00066 -0.00075 1.52718 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001448 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-4.199368D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4437 -DE/DX = 0.0008 ! ! R3 R(1,6) 1.3428 -DE/DX = -0.0004 ! ! R4 R(3,4) 1.0776 -DE/DX = 0.0024 ! ! R5 R(3,5) 1.0773 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9199 -DE/DX = -0.0247 ! ! R7 R(4,15) 2.6593 -DE/DX = -0.0087 ! ! R8 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0708 -DE/DX = 0.0 ! ! R10 R(6,11) 2.219 -DE/DX = 0.0247 ! ! R11 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3428 -DE/DX = -0.0005 ! ! R13 R(9,14) 1.4436 -DE/DX = 0.0009 ! ! R14 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0776 -DE/DX = 0.0023 ! ! R17 R(14,16) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.3673 -DE/DX = -0.0012 ! ! A2 A(2,1,6) 119.2209 -DE/DX = -0.0007 ! ! A3 A(3,1,6) 121.1285 -DE/DX = 0.0024 ! ! A4 A(1,3,4) 116.5559 -DE/DX = -0.0066 ! ! A5 A(1,3,5) 116.0956 -DE/DX = 0.0003 ! ! A6 A(4,3,5) 112.2349 -DE/DX = 0.0015 ! ! A7 A(3,4,15) 65.4742 -DE/DX = -0.0039 ! ! A8 A(1,6,7) 121.0757 -DE/DX = 0.0 ! ! A9 A(1,6,8) 121.2554 -DE/DX = 0.0001 ! ! A10 A(7,6,8) 115.3205 -DE/DX = 0.0 ! ! A11 A(10,9,11) 119.2251 -DE/DX = -0.0007 ! ! A12 A(10,9,14) 117.3766 -DE/DX = -0.0012 ! ! A13 A(11,9,14) 121.1151 -DE/DX = 0.0024 ! ! A14 A(9,11,12) 121.0936 -DE/DX = 0.0 ! ! A15 A(9,11,13) 121.2775 -DE/DX = 0.0 ! ! A16 A(12,11,13) 115.33 -DE/DX = 0.0 ! ! A17 A(9,14,15) 116.5477 -DE/DX = -0.0065 ! ! A18 A(9,14,16) 116.0734 -DE/DX = 0.0003 ! ! A19 A(15,14,16) 112.2116 -DE/DX = 0.0015 ! ! A20 A(4,15,14) 65.5043 -DE/DX = -0.0043 ! ! D1 D(2,1,3,4) 22.676 -DE/DX = 0.0034 ! ! D2 D(2,1,3,5) 158.3893 -DE/DX = -0.0018 ! ! D3 D(6,1,3,4) -174.6223 -DE/DX = 0.0052 ! ! D4 D(6,1,3,5) -38.909 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -10.0305 -DE/DX = 0.0009 ! ! D6 D(2,1,6,8) -171.8176 -DE/DX = 0.0008 ! ! D7 D(3,1,6,7) -172.4184 -DE/DX = -0.0008 ! ! D8 D(3,1,6,8) 25.7945 -DE/DX = -0.0009 ! ! D9 D(1,3,4,15) -135.1611 -DE/DX = -0.0065 ! ! D10 D(5,3,4,15) 87.4832 -DE/DX = -0.0011 ! ! D11 D(3,4,15,14) 45.2889 -DE/DX = -0.0008 ! ! D12 D(10,9,11,12) -9.9297 -DE/DX = 0.0008 ! ! D13 D(10,9,11,13) -171.9063 -DE/DX = 0.0009 ! ! D14 D(14,9,11,12) -172.3201 -DE/DX = -0.0009 ! ! D15 D(14,9,11,13) 25.7034 -DE/DX = -0.0009 ! ! D16 D(10,9,14,15) 22.7002 -DE/DX = 0.0033 ! ! D17 D(10,9,14,16) 158.3382 -DE/DX = -0.0017 ! ! D18 D(11,9,14,15) -174.5965 -DE/DX = 0.0051 ! ! D19 D(11,9,14,16) -38.9585 -DE/DX = 0.0001 ! ! D20 D(9,14,15,4) -135.1727 -DE/DX = -0.0064 ! ! D21 D(16,14,15,4) 87.544 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363638 -2.256731 -2.688459 2 1 0 0.135415 -3.286267 -2.901197 3 6 0 1.729578 -1.936401 -2.348051 4 1 0 2.484553 -2.628429 -2.683134 5 1 0 2.025213 -0.910273 -2.490219 6 6 0 -0.638395 -1.406912 -2.411346 7 1 0 -1.664245 -1.693715 -2.553456 8 1 0 -0.465346 -0.353946 -2.322632 9 6 0 0.709533 -1.208387 -0.004648 10 1 0 0.978864 -0.188464 0.206163 11 6 0 -0.582752 -1.519104 -0.195849 12 1 0 -1.361159 -0.807906 0.011841 13 1 0 -0.903117 -2.537358 -0.280124 14 6 0 1.762206 -2.097545 -0.435224 15 1 0 2.767794 -1.819470 -0.165753 16 1 0 1.579524 -3.150066 -0.295902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075773 0.000000 3 C 1.443705 2.160895 0.000000 4 H 2.153246 2.449235 1.077576 0.000000 5 H 2.147808 3.063591 1.077288 1.788930 0.000000 6 C 1.342778 2.090625 2.427275 3.364339 2.710660 7 H 2.108915 2.428152 3.408684 4.254766 3.772251 8 H 2.107518 3.048632 2.706012 3.742344 2.557433 9 C 2.901984 3.610706 2.657449 3.513048 2.828065 10 H 3.610411 4.468051 3.184786 4.070450 2.980995 11 C 2.766379 3.310217 3.186374 4.101896 3.526512 12 H 3.516481 4.107042 4.049104 5.036536 4.211686 13 H 2.735598 2.917094 3.401258 4.154402 4.013358 14 C 2.656766 3.184421 1.919880 2.420067 2.387843 15 H 3.512152 4.069837 2.419501 2.659294 2.604075 16 H 2.828561 2.981873 2.388894 2.605774 3.167071 6 7 8 9 10 6 C 0.000000 7 H 1.074625 0.000000 8 H 1.070772 1.812628 0.000000 9 C 2.765595 3.516644 2.735591 0.000000 10 H 3.309305 4.106982 2.916836 1.075743 0.000000 11 C 2.219034 2.599697 2.427876 1.342796 2.090660 12 H 2.598659 2.730799 2.541323 2.109128 2.428411 13 H 2.426952 2.541473 3.021716 2.107769 3.048874 14 C 3.185109 4.048525 3.400651 1.443647 2.160923 15 H 4.100612 5.035863 4.153682 2.153095 2.449239 16 H 3.526025 4.211834 4.013404 2.147517 3.063323 11 12 13 14 15 11 C 0.000000 12 H 1.074641 0.000000 13 H 1.070784 1.812746 0.000000 14 C 2.427081 3.408583 2.705816 0.000000 15 H 3.364118 4.254769 3.742197 1.077566 0.000000 16 H 2.710256 3.772006 2.557180 1.077304 1.788690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423248 0.025168 -0.282042 2 1 0 1.833697 0.005210 -1.276237 3 6 0 0.928446 -1.219469 0.256784 4 1 0 1.323926 -2.123212 -0.176824 5 1 0 0.861626 -1.277767 1.330416 6 6 0 1.075076 1.203371 0.259868 7 1 0 1.343592 2.131373 -0.210802 8 1 0 0.786264 1.278208 1.288236 9 6 0 -1.423343 0.017656 0.282203 10 1 0 -1.833293 -0.004645 1.276520 11 6 0 -1.082200 1.197811 -0.259975 12 1 0 -1.354381 2.124463 0.211288 13 1 0 -0.792801 1.274388 -1.288062 14 6 0 -0.921428 -1.223937 -0.256914 15 1 0 -1.311772 -2.129951 0.176582 16 1 0 -0.855645 -1.281665 -1.330657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5653507 3.9108096 2.4176742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17518 -11.17498 -11.16189 -11.16114 -11.15246 Alpha occ. eigenvalues -- -11.15246 -1.09612 -1.03438 -0.95260 -0.87202 Alpha occ. eigenvalues -- -0.76205 -0.74698 -0.65374 -0.63215 -0.60431 Alpha occ. eigenvalues -- -0.57409 -0.52909 -0.51551 -0.50335 -0.49368 Alpha occ. eigenvalues -- -0.47611 -0.33928 -0.29609 Alpha virt. eigenvalues -- 0.15774 0.20030 0.28241 0.28845 0.31083 Alpha virt. eigenvalues -- 0.32797 0.33138 0.33938 0.37665 0.37960 Alpha virt. eigenvalues -- 0.38438 0.38920 0.41301 0.52384 0.53437 Alpha virt. eigenvalues -- 0.57854 0.58118 0.87502 0.87570 0.90162 Alpha virt. eigenvalues -- 0.94254 0.98225 0.99387 1.06165 1.06369 Alpha virt. eigenvalues -- 1.06710 1.08417 1.12788 1.14858 1.19159 Alpha virt. eigenvalues -- 1.24899 1.28484 1.29893 1.32765 1.33730 Alpha virt. eigenvalues -- 1.34708 1.38347 1.40462 1.41467 1.44054 Alpha virt. eigenvalues -- 1.45882 1.49224 1.61009 1.65170 1.65463 Alpha virt. eigenvalues -- 1.76902 1.94872 1.98294 2.27044 2.29509 Alpha virt. eigenvalues -- 2.70480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301021 0.406651 0.352551 -0.042340 -0.048886 0.511062 2 H 0.406651 0.465467 -0.039205 -0.002258 0.002137 -0.043639 3 C 0.352551 -0.039205 5.350238 0.384819 0.390089 -0.107320 4 H -0.042340 -0.002258 0.384819 0.482732 -0.024128 0.003367 5 H -0.048886 0.002137 0.390089 -0.024128 0.485529 0.000858 6 C 0.511062 -0.043639 -0.107320 0.003367 0.000858 5.342635 7 H -0.047962 -0.002325 0.003038 -0.000058 -0.000026 0.391051 8 H -0.051906 0.002276 -0.000309 -0.000021 0.001792 0.403318 9 C -0.038762 0.000018 -0.062053 0.001401 -0.003323 -0.038074 10 H 0.000017 0.000003 0.000629 -0.000019 0.000330 -0.000035 11 C -0.037989 -0.000033 -0.013469 0.000160 0.000366 -0.019665 12 H 0.000680 -0.000009 0.000073 0.000000 -0.000005 -0.002230 13 H -0.006413 0.000356 0.000364 -0.000010 0.000004 -0.012798 14 C -0.062171 0.000626 0.214721 -0.017979 -0.023703 -0.013511 15 H 0.001405 -0.000019 -0.018033 -0.000024 -0.000356 0.000161 16 H -0.003323 0.000330 -0.023617 -0.000354 0.001076 0.000367 7 8 9 10 11 12 1 C -0.047962 -0.051906 -0.038762 0.000017 -0.037989 0.000680 2 H -0.002325 0.002276 0.000018 0.000003 -0.000033 -0.000009 3 C 0.003038 -0.000309 -0.062053 0.000629 -0.013469 0.000073 4 H -0.000058 -0.000021 0.001401 -0.000019 0.000160 0.000000 5 H -0.000026 0.001792 -0.003323 0.000330 0.000366 -0.000005 6 C 0.391051 0.403318 -0.038074 -0.000035 -0.019665 -0.002230 7 H 0.468067 -0.023738 0.000680 -0.000009 -0.002225 -0.000206 8 H -0.023738 0.461923 -0.006420 0.000356 -0.012787 -0.000483 9 C 0.000680 -0.006420 5.301111 0.406657 0.511061 -0.047948 10 H -0.000009 0.000356 0.406657 0.465403 -0.043626 -0.002317 11 C -0.002225 -0.012787 0.511061 -0.043626 5.342436 0.391024 12 H -0.000206 -0.000483 -0.047948 -0.002317 0.391024 0.468008 13 H -0.000484 0.000714 -0.051864 0.002272 0.403311 -0.023719 14 C 0.000074 0.000364 0.352565 -0.039184 -0.107384 0.003038 15 H 0.000000 -0.000010 -0.042356 -0.002264 0.003373 -0.000058 16 H -0.000005 0.000004 -0.048929 0.002139 0.000849 -0.000026 13 14 15 16 1 C -0.006413 -0.062171 0.001405 -0.003323 2 H 0.000356 0.000626 -0.000019 0.000330 3 C 0.000364 0.214721 -0.018033 -0.023617 4 H -0.000010 -0.017979 -0.000024 -0.000354 5 H 0.000004 -0.023703 -0.000356 0.001076 6 C -0.012798 -0.013511 0.000161 0.000367 7 H -0.000484 0.000074 0.000000 -0.000005 8 H 0.000714 0.000364 -0.000010 0.000004 9 C -0.051864 0.352565 -0.042356 -0.048929 10 H 0.002272 -0.039184 -0.002264 0.002139 11 C 0.403311 -0.107384 0.003373 0.000849 12 H -0.023719 0.003038 -0.000058 -0.000026 13 H 0.461791 -0.000301 -0.000021 0.001792 14 C -0.000301 5.350418 0.384800 0.390107 15 H -0.000021 0.384800 0.482867 -0.024154 16 H 0.001792 0.390107 -0.024154 0.485568 Mulliken charges: 1 1 C -0.233635 2 H 0.209624 3 C -0.432517 4 H 0.214712 5 H 0.218246 6 C -0.415547 7 H 0.214130 8 H 0.224928 9 C -0.233762 10 H 0.209647 11 C -0.415403 12 H 0.214179 13 H 0.225007 14 C -0.432478 15 H 0.214689 16 H 0.218179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024011 3 C 0.000442 6 C 0.023510 9 C -0.024115 11 C 0.023783 14 C 0.000391 Electronic spatial extent (au): = 578.8703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0930 Z= 0.0003 Tot= 0.0930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0475 YY= -35.8590 ZZ= -36.9602 XY= -0.0224 XZ= -2.1544 YZ= -0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0919 YY= 3.0965 ZZ= 1.9954 XY= -0.0224 XZ= -2.1544 YZ= -0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0245 YYY= 2.4013 ZZZ= 0.0019 XYY= -0.0084 XXY= -1.6474 XXZ= -0.0002 XZZ= -0.0025 YZZ= 0.2992 YYZ= 0.0000 XYZ= -0.4135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.9762 YYYY= -311.2988 ZZZZ= -86.7221 XXXY= -0.1567 XXXZ= -14.2807 YYYX= -0.0476 YYYZ= -0.0289 ZZZX= -3.0697 ZZZY= -0.0093 XXYY= -113.5104 XXZZ= -75.2817 YYZZ= -69.3102 XXYZ= -0.0098 YYXZ= -4.1136 ZZXY= -0.0005 N-N= 2.303172726579D+02 E-N=-9.989774284314D+02 KE= 2.312019435356D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\PAH111\21-Oct-2013\0\\# op t=modredundant hf/3-21g geom=connectivity\\Frozen coordinate\\0,1\C,0. 3636376953,-2.2567306366,-2.6884592784\H,0.1354146782,-3.2862671403,-2 .9011971768\C,1.7295783644,-1.9364005023,-2.3480506506\H,2.4845530898, -2.6284289871,-2.683133532\H,2.0252125513,-0.9102725323,-2.4902191576\ C,-0.6383951029,-1.4069119145,-2.4113460471\H,-1.6642451152,-1.6937146 594,-2.5534558141\H,-0.4653457075,-0.3539461959,-2.3226316801\C,0.7095 326614,-1.2083871303,-0.0046476614\H,0.9788641066,-0.1884639232,0.2061 632124\C,-0.5827520144,-1.5191035542,-0.1958490743\H,-1.3611589596,-0. 8079063118,0.0118408827\H,-0.9031173921,-2.5373581397,-0.280124018\C,1 .7622057,-2.0975446392,-0.4352235235\H,2.7677944061,-1.8194697557,-0.1 657534588\H,1.5795239886,-3.1500657275,-0.2959021424\\Version=EM64M-G0 9RevD.01\State=1-A\HF=-231.6301343\RMSD=4.516e-09\RMSF=9.574e-03\Dipol e=-0.0355817,0.0084276,0.0009316\Quadrupole=2.280741,1.9056881,-4.1864 291,-0.0732787,-0.1160971,0.5325529\PG=C01 [X(C6H10)]\\@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 21:45:03 2013.